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

C28H34ClN5O6S — CID 73426102

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

(2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (PubChem CID 73426102) has the molecular formula C28H34ClN5O6S and a molecular weight of 604.13 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

Molecular Properties

• Compound Name: (2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• PubChem CID: 73426102
• Molecular Formula: C28H34ClN5O6S
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.19
• IUPAC Name: (2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride
• SMILES: CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl
• InChI: InChI=1S/C28H33N5O6S.ClH/c1-17(29-3)27(35)31-26-18(2)33(25(34)16-40(5,37)38)23-13-9-8-12-22(23)32(28(26)36)15-20-19-10-6-7-11-21(19)30-14-24(20)39-4;/h6-14,17-18,26,29H,15-16H2,1-5H3,(H,31,35);1H/t17-,18-,26-;/m0./s1
• InChIKey: DJTQMDUPVQKCPR-IKGVHUKNSA-N
• XLogP: 2.07
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.13
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The IUPAC name of (2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride (CID 73426102) is (2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride.

What is the SMILES notation for (2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The canonical SMILES for (2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)cnc3ccccc23)c2ccccc2N(C(=O)CS(C)(=O)=O)[C@H]1C.Cl.

What is the InChIKey of (2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride?

The InChIKey is DJTQMDUPVQKCPR-IKGVHUKNSA-N. The full InChI is InChI=1S/C28H33N5O6S.ClH/c1-17(29-3)27(35)31-26-18(2)33(25(34)16-40(5,37)38)23-13-9-8-12-22(23)32(28(26)36)15-20-19-10-6-7-11-21(19)30-14-24(20)39-4;/h6-14,17-18,26,29H,15-16H2,1-5H3,(H,31,35);1H/t17-,18-,26-;/m0./s1.

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

(2S)-N-[(3S,4S)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride has a molecular weight of 604.13 g/mol, XLogP of 2.07, 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)-1-[(3-methoxyquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]-2-(methylamino)propanamide;hydrochloride is sourced from PubChem (CID 73426102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).