(2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide

C31H27N3O3 — CID 122225960

IUPAC(2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide
SMILESO=C(NCc1ccccc1)[C@H](c1ccccc1)N1C(=O)[C@@H](CO)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H27N3O3/c35-21-26-31(37)34(27-19-11-10-18-25(27)28(33-26)23-14-6-2-7-15-23)29(24-16-8-3-9-17-24)30(36)32-20-22-12-4-1-5-13-22/h1-19,26,29,35H,20-21H2,(H,32,36)/t26-,29+/m1/s1
InChIKeyYHQQDVSKFSCCPW-UHSQPCAPSA-N
MW489.58 g/mol
LogP4.29
Rot. Bonds7

About (2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide

(2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide (PubChem CID 122225960) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide
PubChem CID122225960
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name(2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide
SMILESO=C(NCc1ccccc1)[C@H](c1ccccc1)N1C(=O)[C@@H](CO)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C31H27N3O3/c35-21-26-31(37)34(27-19-11-10-18-25(27)28(33-26)23-14-6-2-7-15-23)29(24-16-8-3-9-17-24)30(36)32-20-22-12-4-1-5-13-22/h1-19,26,29,35H,20-21H2,(H,32,36)/t26-,29+/m1/s1
InChIKeyYHQQDVSKFSCCPW-UHSQPCAPSA-N
XLogP4.29
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide 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

2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-[(3S)-5-phenylpent-1-en-3-yl]acetamide
CID 24801058
2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-[(3-methylphenyl)methyl]propanediamide
CID 69280684
N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
CID 69284276
(2R)-5,5,5-trifluoro-2-[(1R)-2-hydroxy-1-phenylethyl]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]pentanamide
CID 90084045
3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
CID 10589821
(2S)-N-benzyl-2-phenyl-2-phenylsulfanylacetamide
CID 1371457
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
[1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamic acid
CID 77465110
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-(3-phenylpropylamino)propanamide
CID 174400819
N-benzyl-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylacetamide
CID 164930531
(3S)-3-(tert-butylsulfanylmethyl)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 101375787

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide?
The IUPAC name of (2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide (CID 122225960) is (2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide is O=C(NCc1ccccc1)[C@H](c1ccccc1)N1C(=O)[C@@H](CO)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide?
The InChIKey is YHQQDVSKFSCCPW-UHSQPCAPSA-N. The full InChI is InChI=1S/C31H27N3O3/c35-21-26-31(37)34(27-19-11-10-18-25(27)28(33-26)23-14-6-2-7-15-23)29(24-16-8-3-9-17-24)30(36)32-20-22-12-4-1-5-13-22/h1-19,26,29,35H,20-21H2,(H,32,36)/t26-,29+/m1/s1.
What are the key properties of (2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide?
(2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide has a molecular weight of 489.58 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(3R)-3-(hydroxymethyl)-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 122225960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).