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

C33H31F3N6O3 — CID 118077192

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

(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 118077192) has the molecular formula C33H31F3N6O3 and a molecular weight of 616.64 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 118077192
• Molecular Formula: C33H31F3N6O3
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.24
• IUPAC Name: (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
• InChI: InChI=1S/C33H31F3N6O3/c1-19(37-2)30(43)40-27-18-42(31(44)21-11-13-38-14-12-21)29-15-22(33(34,35)36)9-10-28(29)41(32(27)45)17-25-23-5-3-4-6-26(23)39-16-24(25)20-7-8-20/h3-6,9-16,19-20,27,37H,7-8,17-18H2,1-2H3,(H,40,43)/t19-,27-/m0/s1
• InChIKey: QZDLAGOCMYYDEZ-PPHZAIPVSA-N
• XLogP: 4.81
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The IUPAC name of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 118077192) is (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide.

What is the SMILES notation for (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The canonical SMILES for (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O.

What is the InChIKey of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is QZDLAGOCMYYDEZ-PPHZAIPVSA-N. The full InChI is InChI=1S/C33H31F3N6O3/c1-19(37-2)30(43)40-27-18-42(31(44)21-11-13-38-14-12-21)29-15-22(33(34,35)36)9-10-28(29)41(32(27)45)17-25-23-5-3-4-6-26(23)39-16-24(25)20-7-8-20/h3-6,9-16,19-20,27,37H,7-8,17-18H2,1-2H3,(H,40,43)/t19-,27-/m0/s1.

What are the key properties of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 616.64 g/mol, XLogP of 4.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-2-oxo-5-(pyridine-4-carbonyl)-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 118077192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).