ChemSpider 2D Image | N-{[1-({1-({(Z)-[(4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxydihydro-2(3H)-furanylidene]methyl}amino)-3-[(3-hydroxyphenylalanyl)(methyl)amino]-1-oxo-2-butanyl}amino)-4-(methylsulfanyl )-1-oxo-2-butanyl]carbamoyl}-3-hydroxyphenylalanine | C38H48N8O12S

N-{[1-({1-({(Z)-[(4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxydihydro-2(3H)-furanylidene]methyl}amino)-3-[(3-hydroxyphenylalanyl)(methyl)amino]-1-oxo-2-butanyl}amino)-4-(methylsulfanyl )-1-oxo-2-butanyl]carbamoyl}-3-hydroxyphenylalanine

  • Molecular FormulaC38H48N8O12S
  • Average mass840.899 Da
  • Monoisotopic mass840.311218 Da
  • ChemSpider ID4445271

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 7 defined stereocentres

More details:

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

N-{[1-({1-({(Z)-[(4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxydihydro-2(3H)-furanyliden]methyl}amino)-3-[(3-hydroxyphenylalanyl)(methyl)amino]-1-oxo-2-butanyl}amino)-4-(methylsulfanyl) -1-oxo-2-butanyl]carbamoyl}-3-hydroxyphenylalanin [German] [ACD/IUPAC Name]
N-{[1-({1-({(Z)-[(4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxydihydro-2(3H)-furanylidene]methyl}amino)-3-[(3-hydroxyphenylalanyl)(methyl)amino]-1-oxo-2-butanyl}amino)-4-(methylsulfanyl )-1-oxo-2-butanyl]carbamoyl}-3-hydroxyphenylalanine [ACD/IUPAC Name]
N-{[1-({1-({(Z)-[(4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxydihydro-2(3H)-furanylidène]méthyl}amino)-3-[(3-hydroxyphénylalanyl)(méthyl)amino]-1-oxo-2-butanyl}amino)-4-(méthylsulfanyl )-1-oxo-2-butanyl]carbamoyl}-3-hydroxyphénylalanine [French] [ACD/IUPAC Name]
Phenylalanine, N-[[[1-[[[2-[[2-amino-3-(3-hydroxyphenyl)-1-oxopropyl]methylamino]-1-[[[(Z)-[(4R,5R)-5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene]methyl]amino]carbony l]propyl]amino]carbonyl]-3-(methylthio)propyl]amino]carbonyl]-3-hydroxy- [ACD/Index Name]
114797-04-5 [RN]
2-({[1-({2-[2-AMINO-3-(3-HYDROXYPHENYL)-N-METHYLPROPANAMIDO]-1-({[(2Z,4R,5R)-5-(2,4-DIOXO-3H-PYRIMIDIN-1-YL)-4-HYDROXYOXOLAN-2-YLIDENE]METHYL}CARBAMOYL)PROPYL}CARBAMOYL)-3-(METHYLSULFANYL)PROPYL]CARBAMOYL}AMINO)-3-(3-HYDROXYPHENYL)PROPANOIC ACID
MRD A
Mureidomycin A

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

C12007 [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: 1.666
Molar Refractivity: 213.8±0.3 cm3
#H bond acceptors: 20
#H bond donors: 11
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -0.43
ACD/LogD (pH 5.5): -3.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 328 Å2
Polarizability: 84.7±0.5 10-24cm3
Surface Tension: 79.1±3.0 dyne/cm
Molar Volume: 575.0±3.0 cm3

Click to predict properties on the Chemicalize site


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