chempirical

N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-[[[(4-nitrophenoxy)carbonyl]oxy]methyl]phenyl]-L-ornithinamide

C35H43N7O11CAS 159857-81-5737.77 g/mol

Open in Covalent MOL file
HNONOOONHNHNH2OOHNOOON+OO−
AlkeneAmideCarbonateLactamNitro

Properties

Molecular formula
C35H43N7O11
Molar mass
737.77 g/mol
Exact mass
737.3021 Da
logP
4.90Crippen estimate
Polar surface area
266.4 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
20
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
159857-81-5
SMILES
CC(C)[C@H](N=C(O)CCCCCN1C(=O)C=CC1=O)C(O)=N[C@@H](CCCNC(=N)O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
InChIKey
HYSPJPGXSALJRR-DHIFEGFHSA-N
InChI
InChI=1S/C35H43N7O11/c1-22(2)31(40-28(43)8-4-3-5-20-41-29(44)17-18-30(41)45)33(47)39-27(7-6-19-37-34(36)48)32(46)38-24-11-9-23(10-12-24)21-52-35(49)53-26-15-13-25(14-16-26)42(50)51/h9-18,22,27,31H,3-8,19-21H2,1-2H3,(H,38,46)(H,39,47)(H,40,43)(H3,36,37,48)/t27-,31-/m0/s1

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Names and synonyms

4 names
  • L-Ornithinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-[[[(4-nitrophenoxy)carbonyl]oxy]methyl]phenyl]-
  • Maleimidocaproyl-L-valine-L-citrulline-p-aminobenzyl alcohol p-nitrophenyl carbonate
  • 4-((S)-2-((S)-2-(6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanamido)-3-methylbutanamido)-5-ureidopentanamido)benzyl(4-nitrophenyl)carbonate
  • MC-val-cit-PAB-PNP

Work with N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-[[[(4-nitrophenoxy)carbonyl]oxy]methyl]phenyl]-L-ornithinamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide159857-80-470 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide159858-22-744 % similar Nα-Benzoyl-L-arginine-p-nitroanilide hydrochloride21653-40-740 % similar N-α-Benzoyl-dl-arginine-P-nitroanilide hydrochloride911-77-340 % similar Benzyl 4-nitrophenyl carbonate13795-24-934 % similar N-[(Phenylmethoxy)carbonyl]-L-leucine 4-nitrophenyl ester1738-87-032 % similar N-[(Phenylmethoxy)carbonyl]-L-tyrosine 4-nitrophenyl ester3556-56-732 % similar N-[(Phenylmethoxy)carbonyl]-L-phenylalanine 4-nitrophenyl ester2578-84-931 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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