N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C37H47N5O4S — CID 90813426

About N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 90813426) has the molecular formula C37H47N5O4S and a molecular weight of 657.88 g/mol. Its IUPAC name is N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 90813426
• Molecular Formula: C37H47N5O4S
• Molecular Weight: 657.88 g/mol
• Exact Mass: 657.33
• IUPAC Name: N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• SMILES: NC1(C(=O)[C@H](NC(=O)N(CCc2ccccc2)C(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)C2CCNCC2)CCCCC1
• InChI: InChI=1S/C37H47N5O4S/c38-36(18-7-2-8-19-36)32(43)31(27-15-22-39-23-16-27)40-35(46)42(24-17-26-11-3-1-4-12-26)34(45)37(20-9-10-21-37)41-33(44)30-25-28-13-5-6-14-29(28)47-30/h1,3-6,11-14,25,27,31,39H,2,7-10,15-24,38H2,(H,40,46)(H,41,44)/t31-/m1/s1
• InChIKey: JOXYQYUBMGPANP-WJOKGBTCSA-N
• XLogP: 5.32
• TPSA: 133.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.88
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 90813426) is N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is NC1(C(=O)[C@H](NC(=O)N(CCc2ccccc2)C(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)C2CCNCC2)CCCCC1.

What is the InChIKey of N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The InChIKey is JOXYQYUBMGPANP-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H47N5O4S/c38-36(18-7-2-8-19-36)32(43)31(27-15-22-39-23-16-27)40-35(46)42(24-17-26-11-3-1-4-12-26)34(45)37(20-9-10-21-37)41-33(44)30-25-28-13-5-6-14-29(28)47-30/h1,3-6,11-14,25,27,31,39H,2,7-10,15-24,38H2,(H,40,46)(H,41,44)/t31-/m1/s1.

What are the key properties of N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 657.88 g/mol, XLogP of 5.32, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(1R)-2-(1-aminocyclohexyl)-2-oxo-1-piperidin-4-ylethyl]carbamoyl-(2-phenylethyl)carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 90813426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).