4-[(5-amino-1-{[1-({1-[(carboxymethyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pentyl)carbamoyl]-4-[2-(2-{2-[2-(2-{2-[2-(2-{2-[6-amino-2-(6-amino-2-{2-[(1-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido}-3-carboxypropanamido)propanamido]acetamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamidopentanamido}hexanamido)hexanamido]-4-carboxybutanamido}-3-carboxypropanamido)-3-carbamoylpropanamido]-3-methylbutanamido}-4-methylpentanamido)-3-methylbutanamido]-4-carboxybutanamido}-3-hydroxypropanamido)-3-(1H-imidazol-5-yl)propanamido]butanoic acid

• ChemBase ID: 133684
• Molecular Formular: C126H208N42O43
• Molecular Mass: 2999.25532
• Monoisotopic Mass: 2997.53804353
• SMILES: CC(C)CC(C(=O)NCC(=O)O)NC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CO)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)O)CC(C)C)CO)CCCCN)CCC(=O)O)Cc1[nH]cnc1)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(NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)CCCNC(=N)N)CC(=O)O)C)CO)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCCCN
• InChI: InChI=1S/C126H208N42O43/c1-60(2)46-79(102(190)144-55-97(186)187)158-118(206)86(57-170)164-107(195)71(22-12-15-41-129)151-108(196)75(32-36-92(176)177)153-113(201)81(49-66-53-139-59-145-66)159-119(207)87(58-171)165-111(199)77(34-38-94(180)181)156-121(209)98(62(5)6)166-115(203)80(47-61(3)4)163-122(210)99(63(7)8)167-116(204)82(50-90(132)174)160-114(202)84(52-96(184)185)162-110(198)76(33-37-93(178)179)152-104(192)70(21-11-14-40-128)149-103(191)69(20-10-13-39-127)150-105(193)73(24-17-43-141-125(135)136)155-120(208)88-26-19-45-168(88)123(211)78(25-18-44-142-126(137)138)157-109(197)74(31-35-89(131)173)154-117(205)85(56-169)147-91(175)54-143-100(188)64(9)146-112(200)83(51-95(182)183)161-106(194)72(23-16-42-140-124(133)134)148-101(189)68(130)48-65-27-29-67(172)30-28-65/h27-30,53,59-64,68-88,98-99,169-172H,10-26,31-52,54-58,127-130H2,1-9H3,(H2,131,173)(H2,132,174)(H,139,145)(H,143,188)(H,144,190)(H,146,200)(H,147,175)(H,148,189)(H,149,191)(H,150,193)(H,151,196)(H,152,192)(H,153,201)(H,154,205)(H,155,208)(H,156,209)(H,157,197)(H,158,206)(H,159,207)(H,160,202)(H,161,194)(H,162,198)(H,163,210)(H,164,195)(H,165,199)(H,166,203)(H,167,204)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)(H,186,187)(H4,133,134,140)(H4,135,136,141)(H4,137,138,142)
• InChIKey: XFCKQKQPLIGZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-amino-1-{[1-({1-[(carboxymethyl)carbamoyl]-3-methylbutyl}carbamoyl)-2-hydroxyethyl]carbamoyl}pentyl)carbamoyl]-4-[2-(2-{2-[2-(2-{2-[2-(2-{2-[6-amino-2-(6-amino-2-{2-[(1-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido}-3-carboxypropanamido)propanamido]acetamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamidopentanamido}hexanamido)hexanamido]-4-carboxybutanamido}-3-carboxypropanamido)-3-carbamoylpropanamido]-3-methylbutanamido}-4-methylpentanamido)-3-methylbutanamido]-4-carboxybutanamido}-3-hydroxypropanamido)-3-(1H-imidazol-5-yl)propanamido]butanoic acid
• IUPAC Traditional name: 4-({5-amino-1-[(1-{[1-(carboxymethylcarbamoyl)-3-methylbutyl]carbamoyl}-2-hydroxyethyl)carbamoyl]pentyl}carbamoyl)-4-[2-(2-{2-[2-(2-{2-[2-(2-{2-[6-amino-2-(6-amino-2-{2-[(1-{2-[2-(2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido}-3-carboxypropanamido)propanamido]acetamido}-3-hydroxypropanamido)-4-carbamoylbutanamido]-5-carbamimidamidopentanoyl}pyrrolidin-2-yl)formamido]-5-carbamimidamidopentanamido}hexanamido)hexanamido]-4-carboxybutanamido}-3-carboxypropanamido)-3-carbamoylpropanamido]-3-methylbutanamido}-4-methylpentanamido)-3-methylbutanamido]-4-carboxybutanamido}-3-hydroxypropanamido)-3-(3H-imidazol-4-yl)propanamido]butanoic acid
• Synonyms: Tyr-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; [Tyr43]-PTH Fragment 43-68 human

Database IDs

• CAS Number: 92952-95-9
• MDL Number: MFCD00133745
• PubChem SID: 24898333; 162227961
• PubChem CID: 16132687

CALCULATED PROPERTIES

• Acid pKa: 2.7735307
• H Acceptors: 57
• H Donor: 50
• LogD (pH = 5.5): -29.12053
• LogD (pH = 7.4): -32.483772
• Log P: -26.702538
• Molar Refractivity: 762.8909 cm^3
• Polarizability: 286.3783 Å^3
• Polar Surface Area: 1428.07 Å^2
• Rotatable Bonds: 105
• 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)