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

C27H37N3O5S — CID 58359084

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

1-N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 58359084) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is 1-N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 58359084
• Molecular Formula: C27H37N3O5S
• Molecular Weight: 515.68 g/mol
• Exact Mass: 515.25
• IUPAC Name: 1-N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-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(C)cc1
• InChI: InChI=1S/C27H37N3O5S/c1-4-19(2)17-30(36(34,35)22-12-10-20(3)11-13-22)18-24(31)23(16-21-8-6-5-7-9-21)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+/m0/s1
• InChIKey: BYAQZAZDTCVNDN-WDJPJFJCSA-N
• XLogP: 2.39
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.68
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide (CID 58359084) is 1-N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-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(C)cc1.

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

The InChIKey is BYAQZAZDTCVNDN-WDJPJFJCSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-4-19(2)17-30(36(34,35)22-12-10-20(3)11-13-22)18-24(31)23(16-21-8-6-5-7-9-21)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+/m0/s1.

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

1-N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 515.68 g/mol, XLogP of 2.39, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-methylbutyl]-(4-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 58359084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).