N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate

C31H42N3O7S- — CID 57364551

About N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate

N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate (PubChem CID 57364551) has the molecular formula C31H42N3O7S- and a molecular weight of 600.76 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
• PubChem CID: 57364551
• Molecular Formula: C31H42N3O7S-
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.27
• IUPAC Name: N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
• SMILES: CCC(CC)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CCOC1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C31H43N3O7S/c1-4-31(5-2,17-9-18-32)23-33(42(38,39)27-14-12-26(40-3)13-15-27)21-29(35)28(20-24-10-7-6-8-11-24)34(30(36)37)25-16-19-41-22-25/h6-8,10-15,25,28-29,35H,4-5,9,16-17,19-23H2,1-3H3,(H,36,37)/p-1/t25-,28-,29+/m0/s1
• InChIKey: CKIGYBCOMPCZCG-OWPQXHQJSA-M
• XLogP: 3.20
• TPSA: 143.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?

The IUPAC name of N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate (CID 57364551) is N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate.

What is the SMILES notation for N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?

The canonical SMILES for N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate is CCC(CC)(CCC#N)CN(C[C@@H](O)[C@H](Cc1ccccc1)N(C(=O)[O-])[C@H]1CCOC1)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?

The InChIKey is CKIGYBCOMPCZCG-OWPQXHQJSA-M. The full InChI is InChI=1S/C31H43N3O7S/c1-4-31(5-2,17-9-18-32)23-33(42(38,39)27-14-12-26(40-3)13-15-27)21-29(35)28(20-24-10-7-6-8-11-24)34(30(36)37)25-16-19-41-22-25/h6-8,10-15,25,28-29,35H,4-5,9,16-17,19-23H2,1-3H3,(H,36,37)/p-1/t25-,28-,29+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate?

N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate has a molecular weight of 600.76 g/mol, XLogP of 3.20, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[(4-cyano-2,2-diethylbutyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate is sourced from PubChem (CID 57364551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).