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

C31H34N6O5S — CID 73426203

IUPAC(2S)-N-[(3S,4S)-7-cyano-1-[(3-cyclopropylquinolin-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(C3CC3)cnc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C31H34N6O5S/c1-18(33-3)30(39)35-29-19(2)37(28(38)17-43(4,41)42)27-13-20(14-32)9-12-26(27)36(31(29)40)16-24-22-7-5-6-8-25(22)34-15-23(24)21-10-11-21/h5-9,12-13,15,18-19,21,29,33H,10-11,16-17H2,1-4H3,(H,35,39)/t18-,19-,29-/m0/s1
InChIKeyGIGNJHOYFVCDOD-GWZHAIQQSA-N
MW602.72 g/mol
LogP2.39
Rot. Bonds8

About (2S)-N-[(3S,4S)-7-cyano-1-[(3-cyclopropylquinolin-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)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 73426203) has the molecular formula C31H34N6O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-7-cyano-1-[(3-cyclopropylquinolin-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)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
PubChem CID73426203
Molecular FormulaC31H34N6O5S
Molecular Weight602.72 g/mol
Exact Mass602.23
IUPAC Name(2S)-N-[(3S,4S)-7-cyano-1-[(3-cyclopropylquinolin-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(C3CC3)cnc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C
InChIInChI=1S/C31H34N6O5S/c1-18(33-3)30(39)35-29-19(2)37(28(38)17-43(4,41)42)27-13-20(14-32)9-12-26(27)36(31(29)40)16-24-22-7-5-6-8-25(22)34-15-23(24)21-10-11-21/h5-9,12-13,15,18-19,21,29,33H,10-11,16-17H2,1-4H3,(H,35,39)/t18-,19-,29-/m0/s1
InChIKeyGIGNJHOYFVCDOD-GWZHAIQQSA-N
XLogP2.39
TPSA152.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.72
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-7-cyano-1-[(3-cyclopropylquinolin-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)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 73426203) is (2S)-N-[(3S,4S)-7-cyano-1-[(3-cyclopropylquinolin-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)-7-cyano-1-[(3-cyclopropylquinolin-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)-7-cyano-1-[(3-cyclopropylquinolin-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(C3CC3)cnc3ccccc23)c2ccc(C#N)cc2N(C(=O)CS(C)(=O)=O)[C@H]1C.
What is the InChIKey of (2S)-N-[(3S,4S)-7-cyano-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?
The InChIKey is GIGNJHOYFVCDOD-GWZHAIQQSA-N. The full InChI is InChI=1S/C31H34N6O5S/c1-18(33-3)30(39)35-29-19(2)37(28(38)17-43(4,41)42)27-13-20(14-32)9-12-26(27)36(31(29)40)16-24-22-7-5-6-8-25(22)34-15-23(24)21-10-11-21/h5-9,12-13,15,18-19,21,29,33H,10-11,16-17H2,1-4H3,(H,35,39)/t18-,19-,29-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-7-cyano-1-[(3-cyclopropylquinolin-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)-7-cyano-1-[(3-cyclopropylquinolin-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 602.72 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-7-cyano-1-[(3-cyclopropylquinolin-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 73426203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).