N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide

C24H27ClN4O3 — CID 10217053

IUPACN-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](C)C(=O)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C24H27ClN4O3/c1-14(2)12-20(30)26-15(3)23(31)28-22-24(32)29(4)19-11-10-17(25)13-18(19)21(27-22)16-8-6-5-7-9-16/h5-11,13-15,22H,12H2,1-4H3,(H,26,30)(H,28,31)/t15-,22?/m0/s1
InChIKeyLWTKQTCDUQMBQG-UEDXYCIISA-N
MW454.96 g/mol
LogP3.15
Rot. Bonds6

About N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide

N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 10217053) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID10217053
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC NameN-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)N[C@@H](C)C(=O)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C24H27ClN4O3/c1-14(2)12-20(30)26-15(3)23(31)28-22-24(32)29(4)19-11-10-17(25)13-18(19)21(27-22)16-8-6-5-7-9-16/h5-11,13-15,22H,12H2,1-4H3,(H,26,30)(H,28,31)/t15-,22?/m0/s1
InChIKeyLWTKQTCDUQMBQG-UEDXYCIISA-N
XLogP3.15
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-N-[(2S)-1-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]butanamide
CID 22984545
N-[(2S)-1-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3,3-diphenylpropanamide
CID 10209246
(2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide
CID 18346715
(2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
CID 142643614
1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea
CID 59713663
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide
CID 90727334
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide
CID 21024985
(2S)-2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanamide
CID 10209060
(2S)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10051253
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 67497396
(3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide
CID 91452324

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 10217053) is N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide is CC(C)CC(=O)N[C@@H](C)C(=O)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is LWTKQTCDUQMBQG-UEDXYCIISA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-14(2)12-20(30)26-15(3)23(31)28-22-24(32)29(4)19-11-10-17(25)13-18(19)21(27-22)16-8-6-5-7-9-16/h5-11,13-15,22H,12H2,1-4H3,(H,26,30)(H,28,31)/t15-,22?/m0/s1.
What are the key properties of N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide?
N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 454.96 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 10217053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).