2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide

C31H38N2O7S — CID 123272416

About 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide

2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide (PubChem CID 123272416) has the molecular formula C31H38N2O7S and a molecular weight of 582.72 g/mol. Its IUPAC name is 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide.

Molecular Properties

• Compound Name: 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide
• PubChem CID: 123272416
• Molecular Formula: C31H38N2O7S
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.24
• IUPAC Name: 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide
• SMILES: COc1ccc(S(=O)(=O)NCC(O)CC(Cc2ccccc2)C(=O)NCC2c3ccccc3CC2OC)cc1OC
• InChI: InChI=1S/C31H38N2O7S/c1-38-28-14-13-25(18-30(28)40-3)41(36,37)33-19-24(34)16-23(15-21-9-5-4-6-10-21)31(35)32-20-27-26-12-8-7-11-22(26)17-29(27)39-2/h4-14,18,23-24,27,29,33-34H,15-17,19-20H2,1-3H3,(H,32,35)
• InChIKey: DTKCOKIWDQSRQR-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide?

The IUPAC name of 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide (CID 123272416) is 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide.

What is the SMILES notation for 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide?

The canonical SMILES for 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide is COc1ccc(S(=O)(=O)NCC(O)CC(Cc2ccccc2)C(=O)NCC2c3ccccc3CC2OC)cc1OC.

What is the InChIKey of 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide?

The InChIKey is DTKCOKIWDQSRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O7S/c1-38-28-14-13-25(18-30(28)40-3)41(36,37)33-19-24(34)16-23(15-21-9-5-4-6-10-21)31(35)32-20-27-26-12-8-7-11-22(26)17-29(27)39-2/h4-14,18,23-24,27,29,33-34H,15-17,19-20H2,1-3H3,(H,32,35).

What are the key properties of 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide?

2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide has a molecular weight of 582.72 g/mol, XLogP of 3.06, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-5-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxy-N-[(2-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]pentanamide is sourced from PubChem (CID 123272416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).