2-({1-[19-amino-13-(butan-2-yl)-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-(1-carbamoylethyl)-4-methylpentanamide

• ChemBase ID: 105529
• Molecular Formular: C44H68N12O12S2
• Molecular Mass: 1021.21392
• Monoisotopic Mass: 1020.45210768
• SMILES: CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC1=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)N
• Canonical SMILES: CCC(C1NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(N)CSSCC(NC(=O)C(NC(=O)C(NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)N)C)CC(C)C)C
• InChI: InChI=1S/C44H68N12O12S2/c1-6-22(4)35-43(67)50-27(13-14-33(46)58)38(62)52-30(18-34(47)59)40(64)54-31(20-70-69-19-26(45)37(61)51-29(41(65)55-35)17-24-9-11-25(57)12-10-24)44(68)56-15-7-8-32(56)42(66)53-28(16-21(2)3)39(63)49-23(5)36(48)60/h9-12,21-23,26-32,35,57H,6-8,13-20,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,63)(H,50,67)(H,51,61)(H,52,62)(H,53,66)(H,54,64)(H,55,65)
• InChIKey: OKDMJXFUYJQTAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[19-amino-13-(butan-2-yl)-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-(1-carbamoylethyl)-4-methylpentanamide
• IUPAC Traditional name: 2-({1-[19-amino-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(sec-butyl)-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl}formamido)-N-(1-carbamoylethyl)-4-methylpentanamide
• Synonyms: α-Hypophamine; Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Leu-Gly-NH₂; OXYTOCIN TRIFLUOROACETATE SALT

Database IDs

• CAS Number: 50-56-6
• EC Number: 200-048-4
• PubChem SID: 162092361
• PubChem CID: 44134879

CALCULATED PROPERTIES

• Acid pKa: 9.503741
• H Acceptors: 13
• H Donor: 12
• LogD (pH = 5.5): -6.3983417
• LogD (pH = 7.4): -4.742737
• Log P: -4.4286003
• Molar Refractivity: 256.6053 cm^3
• Polarizability: 100.766525 Å^3
• Polar Surface Area: 399.53 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C
• RTECS: RS7534000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• Hazard Class: 6.1
• Packing Group: II
• Australian Hazchem: 2XE
• Risk Statements: R:28
• Safety Statements: S:28-29-36/37/39-45
• EU Classification: T2
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 154

DETAILS

MP Biomedicals - 02191057

Contains Cys^1 -Cys^6 disulfide bond.
Lyophilized white powder.
Activity: ~500 I.U./mg