[(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid

C33H40ClN5O7S — CID 118292665

About [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid

[(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid (PubChem CID 118292665) has the molecular formula C33H40ClN5O7S and a molecular weight of 686.23 g/mol. Its IUPAC name is [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid
• PubChem CID: 118292665
• Molecular Formula: C33H40ClN5O7S
• Molecular Weight: 686.23 g/mol
• Exact Mass: 685.23
• IUPAC Name: [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid
• SMILES: Cc1c(Cl)nc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)N(C)C(=O)O)[C@H](C)N(C(=O)CS(C)(=O)=O)c2ccccc21
• InChI: InChI=1S/C33H40ClN5O7S/c1-19-22(21-12-8-9-13-23(21)35-29(19)34)17-38-24-14-10-11-15-25(24)39(27(40)18-47(7,45)46)20(2)28(31(38)42)36-30(41)26(16-33(3,4)5)37(6)32(43)44/h8-15,20,26,28H,16-18H2,1-7H3,(H,36,41)(H,43,44)/t20-,26-,28-/m0/s1
• InChIKey: IXBXXESMDJEVBX-GHKAFPQUSA-N
• XLogP: 4.41
• TPSA: 157.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.23
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid (CID 118292665) is [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid is Cc1c(Cl)nc2ccccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)N(C)C(=O)O)[C@H](C)N(C(=O)CS(C)(=O)=O)c2ccccc21.

What is the InChIKey of [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid?

The InChIKey is IXBXXESMDJEVBX-GHKAFPQUSA-N. The full InChI is InChI=1S/C33H40ClN5O7S/c1-19-22(21-12-8-9-13-23(21)35-29(19)34)17-38-24-14-10-11-15-25(24)39(27(40)18-47(7,45)46)20(2)28(31(38)42)36-30(41)26(16-33(3,4)5)37(6)32(43)44/h8-15,20,26,28H,16-18H2,1-7H3,(H,36,41)(H,43,44)/t20-,26-,28-/m0/s1.

What are the key properties of [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid has a molecular weight of 686.23 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3S,4S)-1-[(2-chloro-3-methylquinolin-4-yl)methyl]-4-methyl-5-(2-methylsulfonylacetyl)-2-oxo-3,4-dihydro-1,5-benzodiazepin-3-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 118292665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).