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

C30H35N5O5S — CID 73425993

About (2S)-N-[(3S,4S)-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)-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 73425993) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-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)-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: 73425993
• Molecular Formula: C30H35N5O5S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.24
• IUPAC Name: (2S)-N-[(3S,4S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(C3CC3)cnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C
• InChI: InChI=1S/C30H35N5O5S/c1-18(31-3)29(37)33-28-19(2)35(27(36)17-41(4,39)40)26-12-8-7-11-25(26)34(30(28)38)16-23-21-9-5-6-10-24(21)32-15-22(23)20-13-14-20/h5-12,15,18-20,28,31H,13-14,16-17H2,1-4H3,(H,33,37)/t18-,19-,28-/m0/s1
• InChIKey: QZLSQVDANDFUBV-CLWPXKJUSA-N
• XLogP: 2.52
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-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)-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 73425993) is (2S)-N-[(3S,4S)-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)-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)-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)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.

What is the InChIKey of (2S)-N-[(3S,4S)-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 QZLSQVDANDFUBV-CLWPXKJUSA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-18(31-3)29(37)33-28-19(2)35(27(36)17-41(4,39)40)26-12-8-7-11-25(26)34(30(28)38)16-23-21-9-5-6-10-24(21)32-15-22(23)20-13-14-20/h5-12,15,18-20,28,31H,13-14,16-17H2,1-4H3,(H,33,37)/t18-,19-,28-/m0/s1.

What are the key properties of (2S)-N-[(3S,4S)-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)-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 577.71 g/mol, XLogP of 2.52, 8 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-[(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 73425993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).