ChemSpider 2D Image | (2S)-N-[(2S,3R)-4-{[(5Z,8S,11S)-8-[(2S)-2-Butanyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),5,13,16-tetraen-11-yl]amino}-3-hydroxy-1-(4-hydroxyphenyl)-2-butanyl]-3-methyl-2-(2-oxo-1-py rrolidinyl)butanamide | C37H51N5O7

(2S)-N-[(2S,3R)-4-{[(5Z,8S,11S)-8-[(2S)-2-Butanyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),5,13,16-tetraen-11-yl]amino}-3-hydroxy-1-(4-hydroxyphenyl)-2-butanyl]-3-methyl-2-(2-oxo-1-py rrolidinyl)butanamide

  • Molecular FormulaC37H51N5O7
  • Average mass677.830 Da
  • Monoisotopic mass677.378845 Da
  • ChemSpider ID392403

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(2S)-N-[(2S,3R)-4-{[(5Z,8S,11S)-8-[(2S)-2-Butanyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),5,13,16-tetraen-11-yl]amino}-3-hydroxy-1-(4-hydroxyphenyl)-2-butanyl]-3-methyl-2-(2-oxo-1-py rrolidinyl)butanamid [German] [ACD/IUPAC Name]
(2S)-N-[(2S,3R)-4-{[(5Z,8S,11S)-8-[(2S)-2-Butanyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-1(15),5,13,16-tetraen-11-yl]amino}-3-hydroxy-1-(4-hydroxyphenyl)-2-butanyl]-3-methyl-2-(2-oxo-1-py rrolidinyl)butanamide [ACD/IUPAC Name]
(2S)-N-[(2S,3R)-4-{[(5Z,8S,11S)-8-[(2S)-2-Butanyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadéca-1(15),5,13,16-tétraén-11-yl]amino}-3-hydroxy-1-(4-hydroxyphényl)-2-butanyl]-3-méthyl-2-(2-oxo-1-py rrolidinyl)butanamide [French] [ACD/IUPAC Name]
1-Pyrrolidineacetamide, N-[(1S,2R)-2-hydroxy-1-[(4-hydroxyphenyl)methyl]-3-[[(5Z,8S,11S)-8-[(1S)-1-methylpropyl]-7,10-dioxo-2-oxa-6,9-diazabicyclo[11.2.2]heptadeca-5,13,15,16-tetraen-11-yl]amino]propy ;l]-α-(1-methylethyl)-2-oxo-, (αS)- [ACD/Index Name]
PI5

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 184.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 4.03
ACD/KOC (pH 5.5): 63.85
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.30
ACD/KOC (pH 7.4): 242.40
Polar Surface Area: 170 Å2
Polarizability: 73.3±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 529.0±7.0 cm3

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