4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide

C27H26N4O3 — CID 69151247

IUPAC4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESC[C@@H](CC(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O)c1ccccc1
InChIInChI=1S/C27H26N4O3/c1-17(18-8-4-3-5-9-18)16-23(32)29-26-27(34)31(2)22-11-7-6-10-21(22)24(30-26)19-12-14-20(15-13-19)25(28)33/h3-15,17,26H,16H2,1-2H3,(H2,28,33)(H,29,32)/t17-,26?/m0/s1
InChIKeyXSZGSCNCKLDFPT-WFFHQLTOSA-N
MW454.53 g/mol
LogP3.24
Rot. Bonds6

About 4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide

4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide (PubChem CID 69151247) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide.

Molecular Properties

Compound Name4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide
PubChem CID69151247
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide
SMILESC[C@@H](CC(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O)c1ccccc1
InChIInChI=1S/C27H26N4O3/c1-17(18-8-4-3-5-9-18)16-23(32)29-26-27(34)31(2)22-11-7-6-10-21(22)24(30-26)19-12-14-20(15-13-19)25(28)33/h3-15,17,26H,16H2,1-2H3,(H2,28,33)(H,29,32)/t17-,26?/m0/s1
InChIKeyXSZGSCNCKLDFPT-WFFHQLTOSA-N
XLogP3.24
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
4-[(3R)-3-[3-(2,3-dichlorophenyl)propanoylamino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 101218647
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
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
4-[(3R)-3-[[(2S)-3-(2,4-dichlorophenyl)-2-methylpropanoyl]amino]-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl]benzamide
CID 101218657
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323
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
(2R)-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide;propane
CID 142005612
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
4-chloro-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 14208244
N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)-2-(2-methylpropyl)butanediamide
CID 142005664
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-phenylthiourea
CID 15167831

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide?
The IUPAC name of 4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide (CID 69151247) is 4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide.
What is the SMILES notation for 4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide?
The canonical SMILES for 4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide is C[C@@H](CC(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O)c1ccccc1.
What is the InChIKey of 4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide?
The InChIKey is XSZGSCNCKLDFPT-WFFHQLTOSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-17(18-8-4-3-5-9-18)16-23(32)29-26-27(34)31(2)22-11-7-6-10-21(22)24(30-26)19-12-14-20(15-13-19)25(28)33/h3-15,17,26H,16H2,1-2H3,(H2,28,33)(H,29,32)/t17-,26?/m0/s1.
What are the key properties of 4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide?
4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide has a molecular weight of 454.53 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-2-oxo-3-[[(3S)-3-phenylbutanoyl]amino]-3H-1,4-benzodiazepin-5-yl]benzamide is sourced from PubChem (CID 69151247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).