6-amino-2-({1-[19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)hexanamide

• ChemBase ID: 103820
• Molecular Formular: C46H65N13O12S2
• Molecular Mass: 1056.2182
• Monoisotopic Mass: 1055.43170659
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)N)C(=O)N1)C(=O)NCC(=O)N
• Canonical SMILES: NCCCCC(C(=O)NCC(=O)N)NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)Cc1ccccc1
• InChI: InChI=1S/C46H65N13O12S2/c47-17-5-4-9-29(40(65)52-22-38(51)63)54-45(70)35-10-6-18-59(35)46(71)34-24-73-72-23-28(48)39(64)55-31(20-26-11-13-27(60)14-12-26)43(68)56-32(19-25-7-2-1-3-8-25)42(67)53-30(15-16-36(49)61)41(66)57-33(21-37(50)62)44(69)58-34/h1-3,7-8,11-14,28-35,60H,4-6,9-10,15-24,47-48H2,(H2,49,61)(H2,50,62)(H2,51,63)(H,52,65)(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,66)(H,58,69)
• InChIKey: BJFIDCADFRDPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-({1-[19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)hexanamide
• IUPAC Traditional name: 6-amino-2-({1-[19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(carbamoylmethyl)hexanamide
• Synonyms: Lysine Vasopressin; Lypressin; Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Lys-Gly-NH₂; [Lys^8]-VASOPRESSIN

Database IDs

• CAS Number: 50-57-7
• EC Number: 200-050-5
• PubChem SID: 162103283
• PubChem CID: 5772

CALCULATED PROPERTIES

• Acid pKa: 9.42674
• H Acceptors: 14
• H Donor: 13
• LogD (pH = 5.5): -11.048501
• LogD (pH = 7.4): -8.849341
• Log P: -6.773843
• Molar Refractivity: 266.7724 cm^3
• Polarizability: 104.48952 Å^3
• Polar Surface Area: 425.55 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate
• RTECS: YW8659000

DETAILS

MP Biomedicals - 02152963

Contains disulfide bond between Cys1 and Cys6.