5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide

C35H43ClN4O5 — CID 90960247

About 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide

5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide (PubChem CID 90960247) has the molecular formula C35H43ClN4O5 and a molecular weight of 635.21 g/mol. Its IUPAC name is 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
• PubChem CID: 90960247
• Molecular Formula: C35H43ClN4O5
• Molecular Weight: 635.21 g/mol
• Exact Mass: 634.29
• IUPAC Name: 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide
• SMILES: O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2cc(Cl)ccc2o1
• InChI: InChI=1S/C35H43ClN4O5/c36-27-8-9-30-26(21-27)22-31(45-30)33(42)39-35(14-4-5-15-35)34(43)38-29(20-24-6-2-1-3-7-24)32(41)37-23-25-10-16-40(17-11-25)28-12-18-44-19-13-28/h1-3,6-9,21-22,25,28-29H,4-5,10-20,23H2,(H,37,41)(H,38,43)(H,39,42)/t29-/m1/s1
• InChIKey: GOWWLWPAXHUBIU-GDLZYMKVSA-N
• XLogP: 4.86
• TPSA: 112.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.21
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide (CID 90960247) is 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(C3CCOCC3)CC2)CCCC1)c1cc2cc(Cl)ccc2o1.

What is the InChIKey of 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide?

The InChIKey is GOWWLWPAXHUBIU-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H43ClN4O5/c36-27-8-9-30-26(21-27)22-31(45-30)33(42)39-35(14-4-5-15-35)34(43)38-29(20-24-6-2-1-3-7-24)32(41)37-23-25-10-16-40(17-11-25)28-12-18-44-19-13-28/h1-3,6-9,21-22,25,28-29H,4-5,10-20,23H2,(H,37,41)(H,38,43)(H,39,42)/t29-/m1/s1.

What are the key properties of 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide?

5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide has a molecular weight of 635.21 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[1-[[(2R)-1-[[1-(oxan-4-yl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 90960247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).