(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-4-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-carboxypropanamido]propanamido]acetamido}-3-hydroxypropanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]hexanamido]hexanamido]butanoic acid

• ChemBase ID: 131809
• Molecular Formular: C139H234N46O46
• Molecular Mass: 3285.62586
• Monoisotopic Mass: 3283.73853424
• SMILES: C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)N
• Canonical SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)CC(C)C)CO)CCCCN)CCC(=O)O)Cc1nc[nH]c1)CO)CCC(=O)O)C(C)C)CC(C)C)C(C)C)CC(=O)N)CC(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C)CC(C)C)C)CCCNC(=N)N)CC(=O)O)C)CO)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCCCN
• InChI: InChI=1S/C139H234N46O46/c1-66(2)52-85(110(205)157-61-106(202)203)172-127(222)93(63-187)179-115(210)77(28-16-19-45-142)164-116(211)81(36-40-101(192)193)166-122(217)88(55-74-59-152-65-158-74)173-128(223)94(64-188)180-119(214)83(38-42-103(196)197)170-132(227)107(69(7)8)181-124(219)87(54-68(5)6)178-133(228)108(70(9)10)182-125(220)89(56-99(145)190)174-123(218)91(58-105(200)201)176-118(213)82(37-41-102(194)195)165-112(207)76(27-15-18-44-141)162-111(206)75(26-14-17-43-140)163-113(208)78(29-20-46-153-137(146)147)168-130(225)97-34-25-51-185(97)136(231)84(31-22-48-155-139(150)151)171-117(212)80(35-39-98(144)189)167-126(221)92(62-186)161-100(191)60-156-109(204)72(12)159-121(216)90(57-104(198)199)175-114(209)79(30-21-47-154-138(148)149)169-129(224)96-33-24-50-184(96)135(230)73(13)160-120(215)86(53-67(3)4)177-131(226)95-32-23-49-183(95)134(229)71(11)143/h59,65-73,75-97,107-108,186-188H,14-58,60-64,140-143H2,1-13H3,(H2,144,189)(H2,145,190)(H,152,158)(H,156,204)(H,157,205)(H,159,216)(H,160,215)(H,161,191)(H,162,206)(H,163,208)(H,164,211)(H,165,207)(H,166,217)(H,167,221)(H,168,225)(H,169,224)(H,170,227)(H,171,212)(H,172,222)(H,173,223)(H,174,218)(H,175,209)(H,176,213)(H,177,226)(H,178,228)(H,179,210)(H,180,214)(H,181,219)(H,182,220)(H,192,193)(H,194,195)(H,196,197)(H,198,199)(H,200,201)(H,202,203)(H4,146,147,153)(H4,148,149,154)(H4,150,151,155)/t71-,72-,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-/m0/s1
• InChIKey: PMNYRRYRKDDSKY-DEGCQRHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-[(carboxymethyl)carbamoyl]-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-4-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-carboxypropanamido]propanamido]acetamido}-3-hydroxypropanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]hexanamido]hexanamido]butanoic acid
• IUPAC Traditional name: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-(carboxymethylcarbamoyl)-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carbamoylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-4-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-3-carboxypropanamido]propanamido]acetamido}-3-hydroxypropanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]hexanamido]hexanamido]butanoic acid
• Synonyms: Parathyroid Hormone Fragment 39-68 human

Database IDs

• CAS Number: 79804-72-1
• MDL Number: MFCD00167914
• PubChem SID: 162226086
• PubChem CID: 16172935

CALCULATED PROPERTIES

• Acid pKa: 2.7752292
• H Acceptors: 60
• H Donor: 51
• LogD (pH = 5.5): -30.478449
• LogD (pH = 7.4): -33.842873
• Log P: -28.062138
• Molar Refractivity: 833.9667 cm^3
• Polarizability: 314.67792 Å^3
• Polar Surface Area: 1506.66 Å^2
• Rotatable Bonds: 111
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... PTH(5741)

Product Information

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - P4403

Amino Acid Sequence
Ala-Pro-Leu-Ala-Pro-Arg-Asp-Ala-Gly-Ser-Gln-Arg-Pro-Arg-Lys-Lys-Glu-Asp-Asn-Val-Leu-Val-Glu-Ser-His-Glu-Lys-Ser-Leu-Gly

Sigma Aldrich - P7906

Amino Acid Sequence
Ala-Pro-Leu-Ala-Pro-Arg-Asp-Ala-Gly-Ser-Gln-Arg-Pro-Arg-Lys-Lys-Glu-Asp-Asn-Val-Leu-Val-Glu-Ser-His-Glu-Lys-Ser-Leu-Gly