oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

C32H43N3O7S — CID 59973937

About oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 59973937) has the molecular formula C32H43N3O7S and a molecular weight of 613.78 g/mol. Its IUPAC name is oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• PubChem CID: 59973937
• Molecular Formula: C32H43N3O7S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.28
• IUPAC Name: oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc(S(=O)(=O)N(CC(O)[C@H](Cc2ccccc2)NC(=O)OC2CCOC2)CC2(CCC#N)CCCCC2)cc1
• InChI: InChI=1S/C32H43N3O7S/c1-40-26-11-13-28(14-12-26)43(38,39)35(24-32(18-8-19-33)16-6-3-7-17-32)22-30(36)29(21-25-9-4-2-5-10-25)34-31(37)42-27-15-20-41-23-27/h2,4-5,9-14,27,29-30,36H,3,6-8,15-18,20-24H2,1H3,(H,34,37)/t27?,29-,30?/m0/s1
• InChIKey: XYENZOZHVLCQRU-DFQUZENCSA-N
• XLogP: 4.43
• TPSA: 138.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The IUPAC name of oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 59973937) is oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)N(CC(O)[C@H](Cc2ccccc2)NC(=O)OC2CCOC2)CC2(CCC#N)CCCCC2)cc1.

What is the InChIKey of oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

The InChIKey is XYENZOZHVLCQRU-DFQUZENCSA-N. The full InChI is InChI=1S/C32H43N3O7S/c1-40-26-11-13-28(14-12-26)43(38,39)35(24-32(18-8-19-33)16-6-3-7-17-32)22-30(36)29(21-25-9-4-2-5-10-25)34-31(37)42-27-15-20-41-23-27/h2,4-5,9-14,27,29-30,36H,3,6-8,15-18,20-24H2,1H3,(H,34,37)/t27?,29-,30?/m0/s1.

What are the key properties of oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate?

oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 613.78 g/mol, XLogP of 4.43, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl N-[(2S)-4-[[1-(2-cyanoethyl)cyclohexyl]methyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 59973937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).