N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide

C31H36N4O4S — CID 10303126

About N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide

N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide (PubChem CID 10303126) has the molecular formula C31H36N4O4S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 10303126
• Molecular Formula: C31H36N4O4S
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.25
• IUPAC Name: N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CC=CC1)c1cc2ccccc2s1
• InChI: InChI=1S/C31H36N4O4S/c36-28(32-15-8-16-35-17-19-39-20-18-35)25(21-23-9-2-1-3-10-23)33-30(38)31(13-6-7-14-31)34-29(37)27-22-24-11-4-5-12-26(24)40-27/h1-7,9-12,22,25H,8,13-21H2,(H,32,36)(H,33,38)(H,34,37)/t25-/m1/s1
• InChIKey: CLYMYRLHCBZXHF-RUZDIDTESA-N
• XLogP: 3.29
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide (CID 10303126) is N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CC=CC1)c1cc2ccccc2s1.

What is the InChIKey of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is CLYMYRLHCBZXHF-RUZDIDTESA-N. The full InChI is InChI=1S/C31H36N4O4S/c36-28(32-15-8-16-35-17-19-39-20-18-35)25(21-23-9-2-1-3-10-23)33-30(38)31(13-6-7-14-31)34-29(37)27-22-24-11-4-5-12-26(24)40-27/h1-7,9-12,22,25H,8,13-21H2,(H,32,36)(H,33,38)(H,34,37)/t25-/m1/s1.

What are the key properties of N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide?

N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 560.72 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopent-3-en-1-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10303126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).