N-(6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl)-L-valyl-N5-(aminocarbonyl)-N-(4-(hydroxymethyl)phenyl)-L-ornithinamide

C28H40N6O7CAS 159857-80-4572.66 g/mol

Open in Covalent MOL file
NHONOOONHNHH2NOOHNHO
AlcoholAlkeneAmideLactam

Properties

Molecular formula
C28H40N6O7
Molar mass
572.66 g/mol
Exact mass
572.2958 Da
logP
2.77Crippen estimate
Polar surface area
208.0 Ų
H-bond donors / acceptors
7 / 7
Rotatable bonds
17
Stereocentres
S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
159857-80-4
SMILES
CC(C)[C@H](N=C(O)CCCCCN1C(=O)C=CC1=O)C(O)=N[C@@H](CCCNC(=N)O)C(=O)Nc1ccc(CO)cc1
InChIKey
AMKBTTRWLGVRER-OFVILXPXSA-N
InChI
InChI=1S/C28H40N6O7/c1-18(2)25(33-22(36)8-4-3-5-16-34-23(37)13-14-24(34)38)27(40)32-21(7-6-15-30-28(29)41)26(39)31-20-11-9-19(17-35)10-12-20/h9-14,18,21,25,35H,3-8,15-17H2,1-2H3,(H,31,39)(H,32,40)(H,33,36)(H3,29,30,41)/t21-,25-/m0/s1

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Names and synonyms

3 names
  • N-[6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide
  • L-Ornithinamide, N-[6-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-
  • 6-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)-N-((S)-1-(((S)-1-((4-(hydroxymethyl)phenyl)amino]-1-oxo-5-ureidopentan-2-yl)amino]-3-methyl-1-oxobutan-2-yl)hexanamide

Work with N-(6-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxohexyl)-L-valyl-N5-(aminocarbonyl)-N-(4-(hydroxymethyl)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-((((4-nitrophenoxy)carbonyl)oxy)methyl)phenyl)-L-ornithinamide159857-81-570 % similar Fmoc-val-cit-PAB159858-22-758 % similar (2S)-5-((Aminocarbonyl)amino)-2-(((2S)-2-amino-3-methylbutanoyl)amino)-N-(4-(hydroxymethyl)phenyl)pentanamide159857-79-137 % similar Nα-Benzoyl-L-arginine-p-nitroanilide hydrochloride21653-40-734 % similar N-Alpha-Benzoyl-DL-arginine-p-nitroanilide hydrochloride911-77-334 % similar N-(1-Oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-L-isoleucinamide1401708-83-531 % similar Ethyl-Nalpha-lauroyl-L-arginate hydrochloride60372-77-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

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