oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate

C32H43N3O7S — CID 57142341

About oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate

oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate (PubChem CID 57142341) has the molecular formula C32H43N3O7S and a molecular weight of 613.78 g/mol. Its IUPAC name is oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate
• PubChem CID: 57142341
• Molecular Formula: C32H43N3O7S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.28
• IUPAC Name: oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)[C@](O)([C@@H](C)C2(CCC#N)CCCCC2)[C@](N)(Cc2ccccc2)NC(=O)OC2CCOC2)cc1
• InChI: InChI=1S/C32H43N3O7S/c1-24(30(19-9-20-33)17-7-4-8-18-30)32(37,43(38,39)28-14-12-26(40-2)13-15-28)31(34,22-25-10-5-3-6-11-25)35-29(36)42-27-16-21-41-23-27/h3,5-6,10-15,24,27,37H,4,7-9,16-19,21-23,34H2,1-2H3,(H,35,36)/t24-,27?,31-,32+/m0/s1
• InChIKey: NVZDWTNCMOSDOC-CJJSDYEUSA-N
• XLogP: 4.46
• TPSA: 160.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate?

The IUPAC name of oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate (CID 57142341) is oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate.

What is the SMILES notation for oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate?

The canonical SMILES for oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate is COc1ccc(S(=O)(=O)[C@](O)([C@@H](C)C2(CCC#N)CCCCC2)[C@](N)(Cc2ccccc2)NC(=O)OC2CCOC2)cc1.

What is the InChIKey of oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate?

The InChIKey is NVZDWTNCMOSDOC-CJJSDYEUSA-N. The full InChI is InChI=1S/C32H43N3O7S/c1-24(30(19-9-20-33)17-7-4-8-18-30)32(37,43(38,39)28-14-12-26(40-2)13-15-28)31(34,22-25-10-5-3-6-11-25)35-29(36)42-27-16-21-41-23-27/h3,5-6,10-15,24,27,37H,4,7-9,16-19,21-23,34H2,1-2H3,(H,35,36)/t24-,27?,31-,32+/m0/s1.

What are the key properties of oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate?

oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate has a molecular weight of 613.78 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl N-[(2S,3R,4S)-2-amino-4-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-3-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 57142341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).