6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C31H37ClN4O4S — CID 10232332

About 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 10232332) has the molecular formula C31H37ClN4O4S and a molecular weight of 597.18 g/mol. Its IUPAC name is 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 10232332
• Molecular Formula: C31H37ClN4O4S
• Molecular Weight: 597.18 g/mol
• Exact Mass: 596.22
• IUPAC Name: 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccc(Cl)cc2s1
• InChI: InChI=1S/C31H37ClN4O4S/c32-24-10-9-23-20-27(41-26(23)21-24)29(38)35-31(11-4-5-12-31)30(39)34-25(19-22-7-2-1-3-8-22)28(37)33-13-6-14-36-15-17-40-18-16-36/h1-3,7-10,20-21,25H,4-6,11-19H2,(H,33,37)(H,34,39)(H,35,38)/t25-/m1/s1
• InChIKey: FVLPYPJFTZMMIJ-RUZDIDTESA-N
• XLogP: 4.16
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.18
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 10232332) is 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccc(Cl)cc2s1.

What is the InChIKey of 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

The InChIKey is FVLPYPJFTZMMIJ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H37ClN4O4S/c32-24-10-9-23-20-27(41-26(23)21-24)29(38)35-31(11-4-5-12-31)30(39)34-25(19-22-7-2-1-3-8-22)28(37)33-13-6-14-36-15-17-40-18-16-36/h1-3,7-10,20-21,25H,4-6,11-19H2,(H,33,37)(H,34,39)(H,35,38)/t25-/m1/s1.

What are the key properties of 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?

6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 597.18 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[1-[[(2R)-1-(3-morpholin-4-ylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10232332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).