(1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

C30H44N2O6S — CID 53238692

About (1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

(1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (PubChem CID 53238692) has the molecular formula C30H44N2O6S and a molecular weight of 560.76 g/mol. Its IUPAC name is (1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 53238692
• Molecular Formula: C30H44N2O6S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.29
• IUPAC Name: (1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
• SMILES: CCC1(COC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CCCC1
• InChI: InChI=1S/C30H44N2O6S/c1-5-30(17-9-10-18-30)22-38-29(34)31-27(19-24-11-7-6-8-12-24)28(33)21-32(20-23(2)3)39(35,36)26-15-13-25(37-4)14-16-26/h6-8,11-16,23,27-28,33H,5,9-10,17-22H2,1-4H3,(H,31,34)/t27-,28+/m0/s1
• InChIKey: IOFLMIIILKMEQO-WUFINQPMSA-N
• XLogP: 5.01
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate (CID 53238692) is (1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate.

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

The canonical SMILES for (1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is CCC1(COC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)CCCC1.

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

The InChIKey is IOFLMIIILKMEQO-WUFINQPMSA-N. The full InChI is InChI=1S/C30H44N2O6S/c1-5-30(17-9-10-18-30)22-38-29(34)31-27(19-24-11-7-6-8-12-24)28(33)21-32(20-23(2)3)39(35,36)26-15-13-25(37-4)14-16-26/h6-8,11-16,23,27-28,33H,5,9-10,17-22H2,1-4H3,(H,31,34)/t27-,28+/m0/s1.

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

(1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 560.76 g/mol, XLogP of 5.01, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-ethylcyclopentyl)methyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 53238692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).