(2S)-6-amino-2-(2-{2-[(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-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}-5-carbamimidamidopentanamido]acetamido}acetamido)hexanoic acid

• ChemBase ID: 155560
• Molecular Formular: C51H81N17O15S2
• Molecular Mass: 1236.42374
• Monoisotopic Mass: 1235.55394698
• SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](C(=O)N1)Cc1ccc(cc1)O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)CC(=O)N)CCC(=O)N
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H](Cc2ccc(cc2)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(=O)N)CCC(=O)N)[C@H](CC)C)CCCNC(=N)N
• InChI: InChI=1S/C51H81N17O15S2/c1-3-26(2)41-48(80)63-31(15-16-37(54)70)44(76)65-34(21-38(55)71)45(77)66-35(25-85-84-24-29(53)42(74)64-33(46(78)67-41)20-27-11-13-28(69)14-12-27)49(81)68-19-7-10-36(68)47(79)62-30(9-6-18-58-51(56)57)43(75)60-22-39(72)59-23-40(73)61-32(50(82)83)8-4-5-17-52/h11-14,26,29-36,41,69H,3-10,15-25,52-53H2,1-2H3,(H2,54,70)(H2,55,71)(H,59,72)(H,60,75)(H,61,73)(H,62,79)(H,63,80)(H,64,74)(H,65,76)(H,66,77)(H,67,78)(H,82,83)(H4,56,57,58)/t26-,29-,30-,31-,32-,33-,34-,35-,36-,41-/m0/s1
• InChIKey: YWRWVVYMJJBIRH-IWZJHKITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-(2-{2-[(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-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}-5-carbamimidamidopentanamido]acetamido}acetamido)hexanoic acid
• IUPAC Traditional name: (2S)-6-amino-2-(2-{2-[(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-[(2S)-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}-5-carbamimidamidopentanamido]acetamido}acetamido)hexanoic acid
• Synonyms: Hydrin 1′; [Arg8]-Vasotocin-Gly-Lys

Database IDs

• CAS Number: 148440-73-7
• MDL Number: MFCD00237115
• PubChem SID: 162249698
• PubChem CID: 71312155

CALCULATED PROPERTIES

• Acid pKa: 3.5377784
• H Acceptors: 20
• H Donor: 18
• LogD (pH = 5.5): -14.771593
• LogD (pH = 7.4): -12.691175
• Log P: -10.670895
• Molar Refractivity: 317.4545 cm^3
• Polarizability: 120.08035 Å^3
• Polar Surface Area: 539.86 Å^2
• Rotatable Bonds: 27
• 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 ... AVP(551)

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C51H81N17O15S2

DETAILS

Sigma Aldrich - V7009

Amino Acid Sequence
Cys-Tyr-Ile-Gln-Asn-Cys-Pro-Arg-Gly-Gly-Lys [Disulfide Bridge: 1-6]