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

C29H30N4O4 — CID 10481040

IUPAC(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCc1cc(C)cc(OCC(=O)N[C@@H](C)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C29H30N4O4/c1-18-14-19(2)16-22(15-18)37-17-25(34)30-20(3)28(35)32-27-29(36)33(4)24-13-9-8-12-23(24)26(31-27)21-10-6-5-7-11-21/h5-16,20,27H,17H2,1-4H3,(H,30,34)(H,32,35)/t20-,27+/m0/s1
InChIKeyBQMMTBNPEIVJPF-CCLHPLFOSA-N
MW498.58 g/mol
LogP3.14
Rot. Bonds7

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

(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 10481040) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
PubChem CID10481040
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
SMILESCc1cc(C)cc(OCC(=O)N[C@@H](C)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C29H30N4O4/c1-18-14-19(2)16-22(15-18)37-17-25(34)30-20(3)28(35)32-27-29(36)33(4)24-13-9-8-12-23(24)26(31-27)21-10-6-5-7-11-21/h5-16,20,27H,17H2,1-4H3,(H,30,34)(H,32,35)/t20-,27+/m0/s1
InChIKeyBQMMTBNPEIVJPF-CCLHPLFOSA-N
XLogP3.14
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]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

(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)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-(4-nitrophenoxy)acetyl]amino]propanamide
CID 22984528
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
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 67497396
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
(2S)-2-[[2-(3-fluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984504
(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-(2,6-difluorophenyl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10051253
(2S)-2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 22984479
(2S)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
CID 22984534
2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 174401768
(2S)-2-(3-cyclopentylpropanoylamino)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
CID 10456970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 10481040) is (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is Cc1cc(C)cc(OCC(=O)N[C@@H](C)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1.
What is the InChIKey of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
The InChIKey is BQMMTBNPEIVJPF-CCLHPLFOSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-18-14-19(2)16-22(15-18)37-17-25(34)30-20(3)28(35)32-27-29(36)33(4)24-13-9-8-12-23(24)26(31-27)21-10-6-5-7-11-21/h5-16,20,27H,17H2,1-4H3,(H,30,34)(H,32,35)/t20-,27+/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?
(2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 498.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 10481040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).