ChemSpider 2D Image | (2R,5S,8S,11S,15S)-8-Benzyl-2,7-dimethyl-5-{3-[N'-(methylcarbamoyl)carbamimidamido]propyl}-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid | C29H41N9O10

(2R,5S,8S,11S,15S)-8-Benzyl-2,7-dimethyl-5-{3-[N'-(methylcarbamoyl)carbamimidamido]propyl}-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

  • Molecular FormulaC29H41N9O10
  • Average mass675.690 Da
  • Monoisotopic mass675.297668 Da
  • ChemSpider ID395741

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,5S,8S,11S,15S)-8-Benzyl-2,7-dimethyl-5-{3-[N'-(methylcarbamoyl)carbamimidamido]propyl}-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecan-11,15-dicarbonsäure [German] [ACD/IUPAC Name]
(2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-{3-[N''-(methylcarbamoyl)carbamimidamido]propyl}-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid
(2R,5S,8S,11S,15S)-8-Benzyl-2,7-dimethyl-5-{3-[N'-(methylcarbamoyl)carbamimidamido]propyl}-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid [ACD/IUPAC Name]
1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid, 5-[3-[[(E)-amino[[(methylamino)carbonyl]imino]methyl]amino]propyl]-2,7-dimethyl-3,6,9,13,17-pentaoxo-8-(phenylmethyl)-, (2R,5S,8S,11S,15S)-
1,4,7,10,14-Pentaazacycloheptadecane-11,15-dicarboxylic acid, 5-[3-[[imino[[(methylamino)carbonyl]amino]methyl]amino]propyl]-2,7-dimethyl-3,6,9,13,17-pentaoxo-8-(phenylmethyl)-, (2R,5S,8S,11S,15S)- [ACD/Index Name]
Acide (2R,5S,8S,11S,15S)-8-benzyl-2,7-diméthyl-5-{3-[N'-(méthylcarbamoyl)carbamimidamido]propyl}-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadécane-11,15-dicarboxylique [French] [ACD/IUPAC Name]
(2R,15S)-5-[3-[[amino-(methylcarbamoylamino)methylidene]amino]propyl]-8-benzyl-2,7-dimethyl-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-11,15-dicarboxylic acid
(2R,5S,8S,11S,15S)-5-[3-({AMINO[(METHYLCARBAMOYL)AMINO]METHYLIDENE}AMINO)PROPYL]-8-BENZYL-2,7-DIMETHYL-3,6,9,13,17-PENTAOXO-1,4,7,10,14-PENTAAZACYCLOHEPTADECANE-11,15-DICARBOXYLIC ACID
243975-37-3 [RN]
5-[3-[amino-(methylcarbamoylamino)methylidene]aminopropyl]-8-benzyl-2,7-dimethyl-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentazacycloheptadecane-11,15-dicarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 8681 [DBID]
FTD 0668 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.658
Molar Refractivity: 166.3±0.5 cm3
#H bond acceptors: 19
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -5.82
ACD/LogD (pH 5.5): -8.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 288 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 64.1±7.0 dyne/cm
Molar Volume: 451.8±7.0 cm3

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