ChemSpider 2D Image | 1-{[(4R,10R,13R,16R)-19-Amino-13-benzyl-16-(4-hydroxybenzyl)-7-(2-hydroxy-2-iminoethyl)-10-(3-hydroxy-3-iminopropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D- prolyl-D-arginine | C44H61N13O12S2

1-{[(4R,10R,13R,16R)-19-Amino-13-benzyl-16-(4-hydroxybenzyl)-7-(2-hydroxy-2-iminoethyl)-10-(3-hydroxy-3-iminopropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D- prolyl-D-arginine

  • Molecular FormulaC44H61N13O12S2
  • Average mass1028.165 Da
  • Monoisotopic mass1027.400391 Da
  • ChemSpider ID35032552

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-{[(4R,10R,13R,16R)-19-Amino-13-benzyl-16-(4-hydroxybenzyl)-7-(2-hydroxy-2-iminoethyl)-10-(3-hydroxy-3-iminopropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D- prolyl-D-arginin [German] [ACD/IUPAC Name]
1-{[(4R,10R,13R,16R)-19-Amino-13-benzyl-16-(4-hydroxybenzyl)-7-(2-hydroxy-2-iminoethyl)-10-(3-hydroxy-3-iminopropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D- prolyl-D-arginine [ACD/IUPAC Name]
1-{[(4R,10R,13R,16R)-19-Amino-13-benzyl-16-(4-hydroxybenzyl)-7-(2-hydroxy-2-iminoéthyl)-10-(3-hydroxy-3-iminopropyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}-D- prolyl-D-arginine [French] [ACD/IUPAC Name]
D-Arginine, 1-[[(4R,10R,13R,16R)-19-amino-7-(2-hydroxy-2-iminoethyl)-10-(3-hydroxy-3-iminopropyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazac ycloeicos-4-yl]carbonyl]-D-prolyl- [ACD/Index Name]
(2R)-2-{[(2R)-1-{[(4R,10R,13R,16R)-19-amino-13-benzyl-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formam
(2R)-2-{[(2R)-1-{[(4R,10R,13R,16R)-19-amino-13-benzyl-10-[2-(C-hydroxycarbonimidoyl)ethyl]-7-(C-hydroxycarbonimidoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]carbonyl}pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid
37552-33-3 [RN]
Arginine vasopressin 1-8
CYS-TYR-PHE-GLN-ASN-CYS-PRO-ARG
Cys-Tyr-Phe-Gln-Asn-Cys-Pro-Arg [Disulfide Bridge: 1-6]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.721
Molar Refractivity: 255.9±0.5 cm3
#H bond acceptors: 25
#H bond donors: 18
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -4.55
ACD/LogD (pH 5.5): -7.86
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 479 Å2
Polarizability: 101.4±0.5 10-24cm3
Surface Tension: 75.7±7.0 dyne/cm
Molar Volume: 647.4±7.0 cm3

Click to predict properties on the Chemicalize site


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