2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C27H40N4O5S — CID 143382969

About 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 143382969) has the molecular formula C27H40N4O5S and a molecular weight of 532.71 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• PubChem CID: 143382969
• Molecular Formula: C27H40N4O5S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.27
• IUPAC Name: 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• SMILES: CN1C=C(S(=O)(=O)N(CC2CCCO2)CC(O)C(Cc2ccccc2)NC(=O)CC2C=CCC2)N(C)C1
• InChI: InChI=1S/C27H40N4O5S/c1-29-19-27(30(2)20-29)37(34,35)31(17-23-13-8-14-36-23)18-25(32)24(15-21-9-4-3-5-10-21)28-26(33)16-22-11-6-7-12-22/h3-6,9-11,19,22-25,32H,7-8,12-18,20H2,1-2H3,(H,28,33)
• InChIKey: OHEXKZKEXHORLD-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 143382969) is 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CN1C=C(S(=O)(=O)N(CC2CCCO2)CC(O)C(Cc2ccccc2)NC(=O)CC2C=CCC2)N(C)C1.

What is the InChIKey of 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The InChIKey is OHEXKZKEXHORLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5S/c1-29-19-27(30(2)20-29)37(34,35)31(17-23-13-8-14-36-23)18-25(32)24(15-21-9-4-3-5-10-21)28-26(33)16-22-11-6-7-12-22/h3-6,9-11,19,22-25,32H,7-8,12-18,20H2,1-2H3,(H,28,33).

What are the key properties of 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 532.71 g/mol, XLogP of 1.88, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopent-2-en-1-yl-N-[4-[(1,3-dimethyl-2H-imidazol-4-yl)sulfonyl-(oxolan-2-ylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 143382969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).