(2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide

C31H41N3O6S — CID 173231659

About (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide

(2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide (PubChem CID 173231659) has the molecular formula C31H41N3O6S and a molecular weight of 583.75 g/mol. Its IUPAC name is (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide.

Molecular Properties

• Compound Name: (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
• PubChem CID: 173231659
• Molecular Formula: C31H41N3O6S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.27
• IUPAC Name: (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide
• SMILES: CS(=O)(=O)N(NC(=O)[C@H](CC1CCCC1)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1)c1ccccc1
• InChI: InChI=1S/C31H41N3O6S/c1-41(37,38)34(26-18-6-3-7-19-26)32-30(35)28(23-25-15-8-9-16-25)27(20-12-17-24-13-4-2-5-14-24)31(36)33-40-29-21-10-11-22-39-29/h2-7,12-14,17-19,25,27-29H,8-11,15-16,20-23H2,1H3,(H,32,35)(H,33,36)/t27-,28+,29?/m0/s1
• InChIKey: VJFAQGILLZTNJZ-POZJPKTBSA-N
• XLogP: 4.97
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?

The IUPAC name of (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide (CID 173231659) is (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide.

What is the SMILES notation for (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?

The canonical SMILES for (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide is CS(=O)(=O)N(NC(=O)[C@H](CC1CCCC1)[C@H](CC=Cc1ccccc1)C(=O)NOC1CCCCO1)c1ccccc1.

What is the InChIKey of (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?

The InChIKey is VJFAQGILLZTNJZ-POZJPKTBSA-N. The full InChI is InChI=1S/C31H41N3O6S/c1-41(37,38)34(26-18-6-3-7-19-26)32-30(35)28(23-25-15-8-9-16-25)27(20-12-17-24-13-4-2-5-14-24)31(36)33-40-29-21-10-11-22-39-29/h2-7,12-14,17-19,25,27-29H,8-11,15-16,20-23H2,1H3,(H,32,35)(H,33,36)/t27-,28+,29?/m0/s1.

What are the key properties of (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide?

(2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide has a molecular weight of 583.75 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R)-3-cyclopentyl-1-(2-methylsulfonyl-2-phenylhydrazinyl)-1-oxopropan-2-yl]-N-(oxan-2-yloxy)-5-phenylpent-4-enamide is sourced from PubChem (CID 173231659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).