N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C36H45N5O5S — CID 23626412

About N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 23626412) has the molecular formula C36H45N5O5S and a molecular weight of 659.85 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 23626412
• Molecular Formula: C36H45N5O5S
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.31
• IUPAC Name: N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
• InChI: InChI=1S/C36H45N5O5S/c42-32(41-18-13-28(14-19-41)40-20-22-46-23-21-40)12-17-37-33(43)29(24-26-8-2-1-3-9-26)38-35(45)36(15-6-7-16-36)39-34(44)31-25-27-10-4-5-11-30(27)47-31/h1-5,8-11,25,28-29H,6-7,12-24H2,(H,37,43)(H,38,45)(H,39,44)/t29-/m1/s1
• InChIKey: VAMVTVGHAKZXHC-GDLZYMKVSA-N
• XLogP: 3.50
• TPSA: 120.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.85
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 23626412) is N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1.

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

The InChIKey is VAMVTVGHAKZXHC-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H45N5O5S/c42-32(41-18-13-28(14-19-41)40-20-22-46-23-21-40)12-17-37-33(43)29(24-26-8-2-1-3-9-26)38-35(45)36(15-6-7-16-36)39-34(44)31-25-27-10-4-5-11-30(27)47-31/h1-5,8-11,25,28-29H,6-7,12-24H2,(H,37,43)(H,38,45)(H,39,44)/t29-/m1/s1.

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

N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 659.85 g/mol, XLogP of 3.50, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2R)-1-[[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23626412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).