(2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

C28H32ClN5O5S — CID 73427181

IUPAC(2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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(C)c(Cl)nc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C28H32ClN5O5S/c1-16-20(19-10-6-7-11-21(19)31-26(16)29)14-33-22-12-8-9-13-23(22)34(24(35)15-40(5,38)39)18(3)25(28(33)37)32-27(36)17(2)30-4/h6-13,17-18,25,30H,14-15H2,1-5H3,(H,32,36)/t17-,18-,25-/m0/s1
InChIKeyMKRMRQANJYYBAU-RPPIVITFSA-N
MW586.11 g/mol
LogP2.60
Rot. Bonds7

About (2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide

(2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73427181) has the molecular formula C28H32ClN5O5S and a molecular weight of 586.11 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73427181
Molecular FormulaC28H32ClN5O5S
Molecular Weight586.11 g/mol
Exact Mass585.18
IUPAC Name(2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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(C)c(Cl)nc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C28H32ClN5O5S/c1-16-20(19-10-6-7-11-21(19)31-26(16)29)14-33-22-12-8-9-13-23(22)34(24(35)15-40(5,38)39)18(3)25(28(33)37)32-27(36)17(2)30-4/h6-13,17-18,25,30H,14-15H2,1-5H3,(H,32,36)/t17-,18-,25-/m0/s1
InChIKeyMKRMRQANJYYBAU-RPPIVITFSA-N
XLogP2.60
TPSA128.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.11
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 73427181) is (2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-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(C)c(Cl)nc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is MKRMRQANJYYBAU-RPPIVITFSA-N. The full InChI is InChI=1S/C28H32ClN5O5S/c1-16-20(19-10-6-7-11-21(19)31-26(16)29)14-33-22-12-8-9-13-23(22)34(24(35)15-40(5,38)39)18(3)25(28(33)37)32-27(36)17(2)30-4/h6-13,17-18,25,30H,14-15H2,1-5H3,(H,32,36)/t17-,18-,25-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
(2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 586.11 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 73427181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).