(2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C30H32N6O3 — CID 73425873

IUPAC(2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C30H32N6O3/c1-17(32-4)29(38)34-28-18(2)36(19(3)37)27-13-20(14-31)9-12-26(27)35(30(28)39)16-24-22-7-5-6-8-25(22)33-15-23(24)21-10-11-21/h5-9,12-13,15,17-18,21,28,32H,10-11,16H2,1-4H3,(H,34,38)/t17-,18-,28-/m0/s1
InChIKeyHCCKZIHUNIJRNQ-RAALOAAWSA-N
MW524.63 g/mol
LogP3.36
Rot. Bonds6

About (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73425873) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73425873
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name(2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C
InChIInChI=1S/C30H32N6O3/c1-17(32-4)29(38)34-28-18(2)36(19(3)37)27-13-20(14-31)9-12-26(27)35(30(28)39)16-24-22-7-5-6-8-25(22)33-15-23(24)21-10-11-21/h5-9,12-13,15,17-18,21,28,32H,10-11,16H2,1-4H3,(H,34,38)/t17-,18-,28-/m0/s1
InChIKeyHCCKZIHUNIJRNQ-RAALOAAWSA-N
XLogP3.36
TPSA118.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 73425873) is (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccc(C#N)cc2N(C(C)=O)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is HCCKZIHUNIJRNQ-RAALOAAWSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-17(32-4)29(38)34-28-18(2)36(19(3)37)27-13-20(14-31)9-12-26(27)35(30(28)39)16-24-22-7-5-6-8-25(22)33-15-23(24)21-10-11-21/h5-9,12-13,15,17-18,21,28,32H,10-11,16H2,1-4H3,(H,34,38)/t17-,18-,28-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 524.63 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-5-acetyl-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73425873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).