(2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate

C31H34NO5S- — CID 57374452

About (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate

(2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate (PubChem CID 57374452) has the molecular formula C31H34NO5S- and a molecular weight of 532.68 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate.

Molecular Properties

• Compound Name: (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate
• PubChem CID: 57374452
• Molecular Formula: C31H34NO5S-
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.22
• IUPAC Name: (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate
• SMILES: Cc1ccc(S(=O)(=O)N[C@H]2c3ccccc3C[C@H]2[C@@](CC(C)C)(C(=O)[O-])[C@H](O)C=Cc2ccccc2)cc1
• InChI: InChI=1S/C31H35NO5S/c1-21(2)20-31(30(34)35,28(33)18-15-23-9-5-4-6-10-23)27-19-24-11-7-8-12-26(24)29(27)32-38(36,37)25-16-13-22(3)14-17-25/h4-18,21,27-29,32-33H,19-20H2,1-3H3,(H,34,35)/p-1/t27-,28-,29+,31-/m1/s1
• InChIKey: PTCGPJVGPFGUFU-XHMHJBHSSA-M
• XLogP: 4.04
• TPSA: 106.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate?

The IUPAC name of (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate (CID 57374452) is (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate.

What is the SMILES notation for (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate?

The canonical SMILES for (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate is Cc1ccc(S(=O)(=O)N[C@H]2c3ccccc3C[C@H]2[C@@](CC(C)C)(C(=O)[O-])[C@H](O)C=Cc2ccccc2)cc1.

What is the InChIKey of (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate?

The InChIKey is PTCGPJVGPFGUFU-XHMHJBHSSA-M. The full InChI is InChI=1S/C31H35NO5S/c1-21(2)20-31(30(34)35,28(33)18-15-23-9-5-4-6-10-23)27-19-24-11-7-8-12-26(24)29(27)32-38(36,37)25-16-13-22(3)14-17-25/h4-18,21,27-29,32-33H,19-20H2,1-3H3,(H,34,35)/p-1/t27-,28-,29+,31-/m1/s1.

What are the key properties of (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate?

(2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate has a molecular weight of 532.68 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-hydroxy-2-[(1R,2S)-1-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-2-yl]-2-(2-methylpropyl)-5-phenylpent-4-enoate is sourced from PubChem (CID 57374452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).