butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

C27H37N3O6S — CID 70310753

About butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate

butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (PubChem CID 70310753) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• PubChem CID: 70310753
• Molecular Formula: C27H37N3O6S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.24
• IUPAC Name: butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
• SMILES: CCCCOC(=O)N[C@@H](Cc1ccc(C#N)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C27H37N3O6S/c1-5-6-15-36-27(32)29-25(16-21-7-9-22(17-28)10-8-21)26(31)19-30(18-20(2)3)37(33,34)24-13-11-23(35-4)12-14-24/h7-14,20,25-26,31H,5-6,15-16,18-19H2,1-4H3,(H,29,32)/t25-,26+/m0/s1
• InChIKey: ZKENCRLJZCLMDZ-IZZNHLLZSA-N
• XLogP: 3.71
• TPSA: 128.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The IUPAC name of butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate (CID 70310753) is butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate.

What is the SMILES notation for butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The canonical SMILES for butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is CCCCOC(=O)N[C@@H](Cc1ccc(C#N)cc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

The InChIKey is ZKENCRLJZCLMDZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-5-6-15-36-27(32)29-25(16-21-7-9-22(17-28)10-8-21)26(31)19-30(18-20(2)3)37(33,34)24-13-11-23(35-4)12-14-24/h7-14,20,25-26,31H,5-6,15-16,18-19H2,1-4H3,(H,29,32)/t25-,26+/m0/s1.

What are the key properties of butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate?

butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate has a molecular weight of 531.68 g/mol, XLogP of 3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl N-[(2S,3R)-1-(4-cyanophenyl)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 70310753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).