1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide

C26H35N3O6S — CID 24878822

About 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide

1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 24878822) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 24878822
• Molecular Formula: C26H35N3O6S
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.22
• IUPAC Name: 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2(C(N)=O)CC2)cc1
• InChI: InChI=1S/C26H35N3O6S/c1-18(2)16-29(36(33,34)21-11-9-20(35-3)10-12-21)17-23(30)22(15-19-7-5-4-6-8-19)28-25(32)26(13-14-26)24(27)31/h4-12,18,22-23,30H,13-17H2,1-3H3,(H2,27,31)(H,28,32)/t22-,23+/m0/s1
• InChIKey: NHLAESGSWLASOS-XZOQPEGZSA-N
• XLogP: 1.70
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide (CID 24878822) is 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2(C(N)=O)CC2)cc1.

What is the InChIKey of 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

The InChIKey is NHLAESGSWLASOS-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-18(2)16-29(36(33,34)21-11-9-20(35-3)10-12-21)17-23(30)22(15-19-7-5-4-6-8-19)28-25(32)26(13-14-26)24(27)31/h4-12,18,22-23,30H,13-17H2,1-3H3,(H2,27,31)(H,28,32)/t22-,23+/m0/s1.

What are the key properties of 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 517.65 g/mol, XLogP of 1.70, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 24878822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).