(4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]butanoic acid

• ChemBase ID: 132877
• Molecular Formular: C125H199N39O33S
• Molecular Mass: 2808.22406
• Monoisotopic Mass: 2806.48132102
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)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)O)Cc1ccccc1)CC(=O)N)Cc1nc[nH]c1)C(C)C)CC(=O)O)CCC(=O)N)CC(C)C)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)N)Cc1nc[nH]c1)CC(C)C)CC(=O)N)CO)CCSC)CCC(=O)O)CCCNC(=N)N)CCC(=O)O)CC(C)C)CCCNC(=N)N
• InChI: InChI=1S/C125H199N39O33S/c1-63(2)47-83(112(185)149-79(34-37-94(130)166)107(180)159-91(56-99(173)174)119(192)164-101(67(9)10)122(195)160-88(53-71-59-138-62-143-71)116(189)158-89(54-95(131)167)117(190)161-92(123(196)197)50-68-25-13-12-14-26-68)153-105(178)76(31-19-22-43-128)145-103(176)75(30-18-21-42-127)144-104(177)77(32-23-44-139-124(133)134)147-111(184)84(48-64(3)4)154-114(187)86(51-69-57-141-74-29-16-15-27-72(69)74)156-108(181)81(36-39-98(171)172)151-121(194)100(66(7)8)163-110(183)78(33-24-45-140-125(135)136)146-106(179)80(35-38-97(169)170)148-109(182)82(40-46-198-11)150-120(193)93(60-165)162-118(191)90(55-96(132)168)157-113(186)85(49-65(5)6)155-115(188)87(52-70-58-137-61-142-70)152-102(175)73(129)28-17-20-41-126/h12-16,25-27,29,57-59,61-67,73,75-93,100-101,141,165H,17-24,28,30-56,60,126-129H2,1-11H3,(H2,130,166)(H2,131,167)(H2,132,168)(H,137,142)(H,138,143)(H,144,177)(H,145,176)(H,146,179)(H,147,184)(H,148,182)(H,149,185)(H,150,193)(H,151,194)(H,152,175)(H,153,178)(H,154,187)(H,155,188)(H,156,181)(H,157,186)(H,158,189)(H,159,180)(H,160,195)(H,161,190)(H,162,191)(H,163,183)(H,164,192)(H,169,170)(H,171,172)(H,173,174)(H,196,197)(H4,133,134,139)(H4,135,136,140)/t73-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,100-,101-/m0/s1
• InChIKey: VFUXFEHDZJLJEA-HQIUGSBTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]butanoic acid
• IUPAC Traditional name: (4S)-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxy-2-phenylethyl]carbamoyl}ethyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-carboxyethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-carboxypropyl]carbamoyl}-2-methylpropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-[(2S)-2-[(2S)-2,6-diaminohexanamido]-3-(1H-imidazol-4-yl)propanamido]-4-methylpentanamido]propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]butanoic acid
• Synonyms: Parathyroid Hormone Fragment 13-34 human

Database IDs

• CAS Number: 81306-64-1
• MDL Number: MFCD00133746
• PubChem SID: 162227154
• PubChem CID: 71308605

CALCULATED PROPERTIES

• Acid pKa: 2.932782
• H Acceptors: 45
• H Donor: 42
• LogD (pH = 5.5): -19.611664
• LogD (pH = 7.4): -19.595299
• Log P: -19.594852
• Molar Refractivity: 730.4358 cm^3
• Polarizability: 278.99612 Å^3
• Polar Surface Area: 1210.83 Å^2
• Rotatable Bonds: 98
• 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: ≥95% (HPLC)

DETAILS

Sigma Aldrich - P2780

Amino Acid Sequence
Lys-His-Leu-Asn-Ser-Met-Glu-Arg-Val-Glu-Trp-Leu-Arg-Lys-Lys-Leu-Gln-Asp-Val-His-Asn-Phe