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

C27H37N3O6S — CID 44582026

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

1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 44582026) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 44582026
• Molecular Formula: C27H37N3O6S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.24
• IUPAC Name: 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide
• SMILES: CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C27H37N3O6S/c1-4-19(2)17-30(37(34,35)22-12-10-21(36-3)11-13-22)18-24(31)23(16-20-8-6-5-7-9-20)29-26(33)27(14-15-27)25(28)32/h5-13,19,23-24,31H,4,14-18H2,1-3H3,(H2,28,32)(H,29,33)/t19-,23+,24-/m1/s1
• InChIKey: CPDKIXHDLXEZFP-VEXUSMLFSA-N
• XLogP: 2.09
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	2.09
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-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide (CID 44582026) is 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]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-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide is CC[C@@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1(C(N)=O)CC1)S(=O)(=O)c1ccc(OC)cc1.

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

The InChIKey is CPDKIXHDLXEZFP-VEXUSMLFSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-4-19(2)17-30(37(34,35)22-12-10-21(36-3)11-13-22)18-24(31)23(16-20-8-6-5-7-9-20)29-26(33)27(14-15-27)25(28)32/h5-13,19,23-24,31H,4,14-18H2,1-3H3,(H2,28,32)(H,29,33)/t19-,23+,24-/m1/s1.

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

1-N'-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 531.68 g/mol, XLogP of 2.09, 14 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-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 44582026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).