2-[6-amino-2-(2-{2-[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)-5-carbamimidamidopentanamido]acetamido}acetamido)hexanamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 133094
• Molecular Formular: C57H93N21O16S2
• Molecular Mass: 1392.60942
• Monoisotopic Mass: 1391.655058
• SMILES: CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)Cc1ccc(cc1)O)N)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCNC(=N)N)C(=O)O)CC(=O)N)CCC(=O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)C(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)C(CC)C)CCCNC(=N)N
• InChI: InChI=1S/C57H93N21O16S2/c1-3-29(2)45-53(91)72-35(17-18-41(60)80)49(87)75-38(24-42(61)81)50(88)76-39(28-96-95-27-32(59)46(84)74-37(51(89)77-45)23-30-13-15-31(79)16-14-30)54(92)78-22-8-12-40(78)52(90)71-33(10-6-20-66-56(62)63)47(85)69-25-43(82)68-26-44(83)70-34(9-4-5-19-58)48(86)73-36(55(93)94)11-7-21-67-57(64)65/h13-16,29,32-40,45,79H,3-12,17-28,58-59H2,1-2H3,(H2,60,80)(H2,61,81)(H,68,82)(H,69,85)(H,70,83)(H,71,90)(H,72,91)(H,73,86)(H,74,84)(H,75,87)(H,76,88)(H,77,89)(H,93,94)(H4,62,63,66)(H4,64,65,67)
• InChIKey: BJRAYGWQMPNTHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-amino-2-(2-{2-[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)-5-carbamimidamidopentanamido]acetamido}acetamido)hexanamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: 2-[6-amino-2-(2-{2-[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)-5-carbamimidamidopentanamido]acetamido}acetamido)hexanamido]-5-carbamimidamidopentanoic acid
• Synonyms: Hydrin I; [Arg8]-Vasotocin-Gly-Lys-Arg

Database IDs

• CAS Number: 122842-47-1
• MDL Number: MFCD00076729
• PubChem SID: 24900714; 162227371
• PubChem CID: 5008462

CALCULATED PROPERTIES

• Polar Surface Area: 630.86 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false
• Acid pKa: 3.5299697
• H Acceptors: 24
• H Donor: 22
• LogD (pH = 5.5): -18.63371
• LogD (pH = 7.4): -16.548819
• Log P: -13.346561
• Molar Refractivity: 368.1777 cm^3
• Polarizability: 135.40282 Å^3

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)

DETAILS

Sigma Aldrich - V1258

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