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

C30H32F3N5O5S — CID 122531517

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

(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (PubChem CID 122531517) has the molecular formula C30H32F3N5O5S and a molecular weight of 631.68 g/mol. Its IUPAC name is (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-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]-5-(2-methylsulfonylacetyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide
• PubChem CID: 122531517
• Molecular Formula: C30H32F3N5O5S
• Molecular Weight: 631.68 g/mol
• Exact Mass: 631.21
• IUPAC Name: (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-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)CS(C)(=O)=O)c2cc(C(F)(F)F)ccc2N(Cc2c(C3CC3)cnc3ccccc23)C1=O
• InChI: InChI=1S/C30H32F3N5O5S/c1-17(34-2)28(40)36-24-15-37(27(39)16-44(3,42)43)26-12-19(30(31,32)33)10-11-25(26)38(29(24)41)14-22-20-6-4-5-7-23(20)35-13-21(22)18-8-9-18/h4-7,10-13,17-18,24,34H,8-9,14-16H2,1-3H3,(H,36,40)/t17-,24-/m0/s1
• InChIKey: IRHRKXBXQULNII-XDHUDOTRSA-N
• XLogP: 3.15
• TPSA: 128.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.68
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-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]-5-(2-methylsulfonylacetyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide (CID 122531517) is (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-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]-5-(2-methylsulfonylacetyl)-2-oxo-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]-5-(2-methylsulfonylacetyl)-2-oxo-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)CS(C)(=O)=O)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]-5-(2-methylsulfonylacetyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide?

The InChIKey is IRHRKXBXQULNII-XDHUDOTRSA-N. The full InChI is InChI=1S/C30H32F3N5O5S/c1-17(34-2)28(40)36-24-15-37(27(39)16-44(3,42)43)26-12-19(30(31,32)33)10-11-25(26)38(29(24)41)14-22-20-6-4-5-7-23(20)35-13-21(22)18-8-9-18/h4-7,10-13,17-18,24,34H,8-9,14-16H2,1-3H3,(H,36,40)/t17-,24-/m0/s1.

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

(2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide has a molecular weight of 631.68 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-1-[(3-cyclopropylquinolin-4-yl)methyl]-5-(2-methylsulfonylacetyl)-2-oxo-7-(trifluoromethyl)-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 122531517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).