-
acetic acid benzyl N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamate
-
ChemBase ID:
155363
-
Molecular Formular:
C29H40N8O9
-
Molecular Mass:
644.6761
-
Monoisotopic Mass:
644.2918249
-
SMILES and InChIs
SMILES:
CC(C)[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)OCc1ccccc1.CC(=O)O
Canonical SMILES:
NC(=N)NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1.CC(=O)O
InChI:
InChI=1S/C27H36N8O7.C2H4O2/c1-17(2)23(34-27(39)42-16-18-7-4-3-5-8-18)25(38)31-15-22(36)33-21(9-6-14-30-26(28)29)24(37)32-19-10-12-20(13-11-19)35(40)41;1-2(3)4/h3-5,7-8,10-13,17,21,23H,6,9,14-16H2,1-2H3,(H,31,38)(H,32,37)(H,33,36)(H,34,39)(H4,28,29,30);1H3,(H,3,4)/t21-,23-;/m0./s1
InChIKey:
OOVPFYDKQBSPHP-IUQUCOCYSA-N
-
Cite this record
CBID:155363 http://www.chembase.cn/molecule-155363.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
acetic acid benzyl N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamate
|
|
|
IUPAC Traditional name
|
acetic acid benzyl N-[(1S)-1-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamate
|
|
|
Synonyms
|
Z-Val-Gly-Arg p-nitroanilide acetate salt
|
|
|
CAS Number
|
|
EC Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.075957
|
H Acceptors
|
9
|
H Donor
|
7
|
LogD (pH = 5.5)
|
-1.1217501
|
LogD (pH = 7.4)
|
-1.1162673
|
Log P
|
0.80818254
|
Molar Refractivity
|
164.3016 cm3
|
Polarizability
|
58.05919 Å3
|
Polar Surface Area
|
233.35 Å2
|
Rotatable Bonds
|
16
|
Lipinski's Rule of Five
|
false
|
PATENTS
PATENTS
PubChem Patent
Google Patent