N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide

C28H30N4O2 — CID 174400819

IUPACN-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide
SMILESCC(NCCCc1ccccc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H30N4O2/c1-20(29-19-11-14-21-12-5-3-6-13-21)27(33)31-26-28(34)32(2)24-18-10-9-17-23(24)25(30-26)22-15-7-4-8-16-22/h3-10,12-13,15-18,20,26,29H,11,14,19H2,1-2H3,(H,31,33)/t20?,26-/m1/s1
InChIKeyTWCYNDQSRIFLCN-NBXNUCLWSA-N
MW454.57 g/mol
LogP3.55
Rot. Bonds8

About N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide

N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide (PubChem CID 174400819) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide.

Molecular Properties

Compound NameN-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide
PubChem CID174400819
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide
SMILESCC(NCCCc1ccccc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C28H30N4O2/c1-20(29-19-11-14-21-12-5-3-6-13-21)27(33)31-26-28(34)32(2)24-18-10-9-17-23(24)25(30-26)22-15-7-4-8-16-22/h3-10,12-13,15-18,20,26,29H,11,14,19H2,1-2H3,(H,31,33)/t20?,26-/m1/s1
InChIKeyTWCYNDQSRIFLCN-NBXNUCLWSA-N
XLogP3.55
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
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)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 91530331
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-pentylbenzamide
CID 14208310
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
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)octanamide
CID 22472912
(2S)-2-[[2-(3-bromophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 70144574
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984504
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 67497396
2-[3-(benzenesulfonyl)propanoylamino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 174417740
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
CID 10499323

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide?
The IUPAC name of N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide (CID 174400819) is N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide.
What is the SMILES notation for N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide?
The canonical SMILES for N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide is CC(NCCCc1ccccc1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide?
The InChIKey is TWCYNDQSRIFLCN-NBXNUCLWSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-20(29-19-11-14-21-12-5-3-6-13-21)27(33)31-26-28(34)32(2)24-18-10-9-17-23(24)25(30-26)22-15-7-4-8-16-22/h3-10,12-13,15-18,20,26,29H,11,14,19H2,1-2H3,(H,31,33)/t20?,26-/m1/s1.
What are the key properties of N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide?
N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide has a molecular weight of 454.57 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide is sourced from PubChem (CID 174400819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).