1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide

C29H34N4O3 — CID 142099946

IUPAC1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide
SMILESCC(C)[C@@H]1CC1(C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C1(C(N)=O)CCCC1
InChIInChI=1S/C29H34N4O3/c1-18(2)21-17-29(21,28(26(30)35)15-9-10-16-28)27(36)32-24-25(34)33(3)22-14-8-7-13-20(22)23(31-24)19-11-5-4-6-12-19/h4-8,11-14,18,21,24H,9-10,15-17H2,1-3H3,(H2,30,35)(H,32,36)/t21-,24?,29?/m0/s1
InChIKeyOQFRZHPRVOFGDI-FDFFXKAZSA-N
MW486.62 g/mol
LogP3.65
Rot. Bonds6

About 1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide

1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide (PubChem CID 142099946) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide
PubChem CID142099946
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide
SMILESCC(C)[C@@H]1CC1(C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C1(C(N)=O)CCCC1
InChIInChI=1S/C29H34N4O3/c1-18(2)21-17-29(21,28(26(30)35)15-9-10-16-28)27(36)32-24-25(34)33(3)22-14-8-7-13-20(22)23(31-24)19-11-5-4-6-12-19/h4-8,11-14,18,21,24H,9-10,15-17H2,1-3H3,(H2,30,35)(H,32,36)/t21-,24?,29?/m0/s1
InChIKeyOQFRZHPRVOFGDI-FDFFXKAZSA-N
XLogP3.65
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-N-(3-methylbutyl)-1-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)cyclopentane-1,1-dicarboxamide
CID 20739721
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
1-(1-amino-1-oxopropan-2-yl)-N-[1-methyl-2-oxo-5-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-3-yl]cyclopentane-1-carboxamide
CID 140522748
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
1-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]cyclohexane-1-carboxamide
CID 10119823
cyclohexa-1,4-diene;bis(1-[(2R)-4-methyl-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopentan-2-yl]cyclopent-3-ene-1-carboxamide);palladium;dihydrate
CID 158453637
1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclohexane-1-carboxamide;1-[1-[[5-(4-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]cyclohexane-1-carboxylic acid;methane
CID 160823451
methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate
CID 59714657
N-[5-[4-(fluoromethyl)phenyl]-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(4-methylpentanoylamino)cyclopentane-1-carboxamide
CID 70966305
(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane
CID 142005612
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylphenyl)urea
CID 59714426

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide (CID 142099946) is 1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide is CC(C)[C@@H]1CC1(C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O)C1(C(N)=O)CCCC1.
What is the InChIKey of 1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide?
The InChIKey is OQFRZHPRVOFGDI-FDFFXKAZSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-18(2)21-17-29(21,28(26(30)35)15-9-10-16-28)27(36)32-24-25(34)33(3)22-14-8-7-13-20(22)23(31-24)19-11-5-4-6-12-19/h4-8,11-14,18,21,24H,9-10,15-17H2,1-3H3,(H2,30,35)(H,32,36)/t21-,24?,29?/m0/s1.
What are the key properties of 1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide?
1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-propan-2-ylcyclopropyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 142099946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).