2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide

C29H34N2O4S — CID 144626010

About 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide

2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide (PubChem CID 144626010) has the molecular formula C29H34N2O4S and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide.

Molecular Properties

• Compound Name: 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide
• PubChem CID: 144626010
• Molecular Formula: C29H34N2O4S
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide
• SMILES: COc1ccc(SNCC(CO)CC(Cc2ccccc2)C(=O)NC2c3ccccc3CC2O)cc1
• InChI: InChI=1S/C29H34N2O4S/c1-35-24-11-13-25(14-12-24)36-30-18-21(19-32)16-23(15-20-7-3-2-4-8-20)29(34)31-28-26-10-6-5-9-22(26)17-27(28)33/h2-14,21,23,27-28,30,32-33H,15-19H2,1H3,(H,31,34)
• InChIKey: XTZSHEZZEBIKJU-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 90.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide?

The IUPAC name of 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide (CID 144626010) is 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide.

What is the SMILES notation for 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide?

The canonical SMILES for 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide is COc1ccc(SNCC(CO)CC(Cc2ccccc2)C(=O)NC2c3ccccc3CC2O)cc1.

What is the InChIKey of 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide?

The InChIKey is XTZSHEZZEBIKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-35-24-11-13-25(14-12-24)36-30-18-21(19-32)16-23(15-20-7-3-2-4-8-20)29(34)31-28-26-10-6-5-9-22(26)17-27(28)33/h2-14,21,23,27-28,30,32-33H,15-19H2,1H3,(H,31,34).

What are the key properties of 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide?

2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide has a molecular weight of 506.67 g/mol, XLogP of 3.92, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-(hydroxymethyl)-5-[(4-methoxyphenyl)sulfanylamino]pentanamide is sourced from PubChem (CID 144626010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).