(2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide

C28H28N2O7S — CID 144626162

About (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide

(2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide (PubChem CID 144626162) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide
• PubChem CID: 144626162
• Molecular Formula: C28H28N2O7S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.16
• IUPAC Name: (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide
• SMILES: O=C(CNS(=O)(=O)c1ccc2c(c1)OCO2)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
• InChI: InChI=1S/C28H28N2O7S/c31-21(16-29-38(34,35)22-10-11-25-26(15-22)37-17-36-25)13-20(12-18-6-2-1-3-7-18)28(33)30-27-23-9-5-4-8-19(23)14-24(27)32/h1-11,15,20,24,27,29,32H,12-14,16-17H2,(H,30,33)/t20-,24-,27+/m1/s1
• InChIKey: YQQQJHVWDJBYFJ-SGGJORCASA-N
• XLogP: 2.29
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide?

The IUPAC name of (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide (CID 144626162) is (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide.

What is the SMILES notation for (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide?

The canonical SMILES for (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide is O=C(CNS(=O)(=O)c1ccc2c(c1)OCO2)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O.

What is the InChIKey of (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide?

The InChIKey is YQQQJHVWDJBYFJ-SGGJORCASA-N. The full InChI is InChI=1S/C28H28N2O7S/c31-21(16-29-38(34,35)22-10-11-25-26(15-22)37-17-36-25)13-20(12-18-6-2-1-3-7-18)28(33)30-27-23-9-5-4-8-19(23)14-24(27)32/h1-11,15,20,24,27,29,32H,12-14,16-17H2,(H,30,33)/t20-,24-,27+/m1/s1.

What are the key properties of (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide?

(2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide has a molecular weight of 536.61 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(1,3-benzodioxol-5-ylsulfonylamino)-2-benzyl-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxopentanamide is sourced from PubChem (CID 144626162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).