2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C28H36N2O5S — CID 15947689

About 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 15947689) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• PubChem CID: 15947689
• Molecular Formula: C28H36N2O5S
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.23
• IUPAC Name: 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• SMILES: COc1cccc(S(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C=CCC2)c1
• InChI: InChI=1S/C28H36N2O5S/c1-35-24-12-7-13-25(18-24)36(33,34)30(19-23-14-15-23)20-27(31)26(16-21-8-3-2-4-9-21)29-28(32)17-22-10-5-6-11-22/h2-5,7-10,12-13,18,22-23,26-27,31H,6,11,14-17,19-20H2,1H3,(H,29,32)/t22-,26-,27+/m0/s1
• InChIKey: LDYNSDCJEKTHKG-WDDWZANVSA-N
• XLogP: 3.54
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The IUPAC name of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 15947689) is 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is COc1cccc(S(=O)(=O)N(CC2CC2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C[C@H]2C=CCC2)c1.

What is the InChIKey of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The InChIKey is LDYNSDCJEKTHKG-WDDWZANVSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-35-24-12-7-13-25(18-24)36(33,34)30(19-23-14-15-23)20-27(31)26(16-21-8-3-2-4-9-21)29-28(32)17-22-10-5-6-11-22/h2-5,7-10,12-13,18,22-23,26-27,31H,6,11,14-17,19-20H2,1H3,(H,29,32)/t22-,26-,27+/m0/s1.

What are the key properties of 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 512.67 g/mol, XLogP of 3.54, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 15947689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).