Found 1 result

Search term: ZPANOUCVWZTSLE-VIONFHLBSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S,6S,9R,12S,15S,23S)-6-(3-Carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(2-naphthylmethyl)-15-(L-norleucylamino)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotric osane-23-carboxamide | C52H69N15O8

(3S,6S,9R,12S,15S,23S)-6-(3-Carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(2-naphthylmethyl)-15-(L-norleucylamino)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotric osane-23-carboxamide

  • Molecular FormulaC52H69N15O8
  • Average mass1032.200 Da
  • Monoisotopic mass1031.545410 Da
  • ChemSpider ID23293638

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,6S,9R,12S,15S,23S)-6-(3-Carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(2-naphthylmethyl)-15-(L-norleucylamino)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotric osan-23-carboxamid [German] [ACD/IUPAC Name]
(3S,6S,9R,12S,15S,23S)-6-(3-Carbamimidamidopropyl)-12-(1H-imidazol-4-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(2-naphthylmethyl)-15-(L-norleucylamino)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotric osane-23-carboxamide [ACD/IUPAC Name]
(3S,6S,9R,12S,15S,23S)-6-(3-Carbamimidamidopropyl)-12-(1H-imidazol-4-ylméthyl)-3-(1H-indol-3-ylméthyl)-9-(2-naphtylméthyl)-15-(L-norleucylamino)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotrico sane-23-carboxamide [French] [ACD/IUPAC Name]
(3S,6S,9R,12S,15S,23S)-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-15-(L-norleucylamino)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide
1,4,7,10,13,18-Hexaazacyclotricosane-23-carboxamide, 6-[3-[(aminoiminomethyl)amino]propyl]-15-[[(2S)-2-amino-1-oxohexyl]amino]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(2-naphthalenylmeth yl)-2,5,8,11,14,17-hexaoxo-, (3S,6S,9R,12S,15S,23S)- [ACD/Index Name]
1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide, 6-[3-[(aminoiminomethyl)amino]propyl]-15-[[(2S)-2-amino-1-oxohexyl]amino]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(2-naphthalenylmethyl)-2,5,8,11,14,17-hexaoxo-, (3S,6S,9R,12S,15S,23S)-
(3S,6S,9R,12S,15S,23S)-15-[(2S)-2-aminohexanamido]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide
(3S,6S,9R,12S,15S,23S)-15-[(2S)-2-aminohexanamido]-6-(3-carbamimidamidopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamideNA
CHEMBL393075
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL393075/

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: 1.700
Molar Refractivity: 274.8±0.5 cm3
#H bond acceptors: 23
#H bond donors: 17
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -5.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 379 Å2
Polarizability: 108.9±0.5 10-24cm3
Surface Tension: 64.8±7.0 dyne/cm
Molar Volume: 710.9±7.0 cm3

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