N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide

C22H24N4O3 — CID 24952358

IUPACN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)n1c(=O)n(CC2CCC2)c2ccccc21
InChIInChI=1S/C22H24N4O3/c23-20(27)17(13-15-7-2-1-3-8-15)24-21(28)26-19-12-5-4-11-18(19)25(22(26)29)14-16-9-6-10-16/h1-5,7-8,11-12,16-17H,6,9-10,13-14H2,(H2,23,27)(H,24,28)/t17-/m0/s1
InChIKeyZFZYJZHPRTWYNM-KRWDZBQOSA-N
MW392.46 g/mol
LogP2.26
Rot. Bonds6

About N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide

N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 24952358) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide
PubChem CID24952358
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)n1c(=O)n(CC2CCC2)c2ccccc21
InChIInChI=1S/C22H24N4O3/c23-20(27)17(13-15-7-2-1-3-8-15)24-21(28)26-19-12-5-4-11-18(19)25(22(26)29)14-16-9-6-10-16/h1-5,7-8,11-12,16-17H,6,9-10,13-14H2,(H2,23,27)(H,24,28)/t17-/m0/s1
InChIKeyZFZYJZHPRTWYNM-KRWDZBQOSA-N
XLogP2.26
TPSA99.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclobutylmethyl)-N-cyclohexyl-2-oxobenzimidazole-1-carboxamide
CID 143642064
N-[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]-3-(cyclohexylmethyl)-5-methyl-2-oxobenzimidazole-1-carboxamide
CID 57463420
2-[(2-cyclohexylacetyl)amino]-3-phenylpropanamide
CID 48735757
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-(cyclobutanecarbonyl)piperidine-4-carboxamide
CID 72864947
2-(cyclopropylamino)-3-phenylpropanamide
CID 60796180
(2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-phenylpropanamide
CID 11067759
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-1-cyclohexylpiperidine-4-carboxamide
CID 156607431
3-(cyclohexylmethyl)-N-[(3S)-2,2-dimethyl-4-oxohexan-3-yl]-4-methyl-2-oxobenzimidazole-1-carboxamide
CID 143642103
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
(2R)-2-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]-3-phenylpropanamide
CID 98764146
(2S)-2-[[2-[(1S,3R)-3-methylcyclohexyl]oxyacetyl]amino]-3-phenylpropanamide
CID 95624769

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide (CID 24952358) is N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)n1c(=O)n(CC2CCC2)c2ccccc21.
What is the InChIKey of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is ZFZYJZHPRTWYNM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N4O3/c23-20(27)17(13-15-7-2-1-3-8-15)24-21(28)26-19-12-5-4-11-18(19)25(22(26)29)14-16-9-6-10-16/h1-5,7-8,11-12,16-17H,6,9-10,13-14H2,(H2,23,27)(H,24,28)/t17-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide?
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 392.46 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(cyclobutylmethyl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 24952358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).