N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

C40H44N4O6 — CID 170273543

About N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 170273543) has the molecular formula C40H44N4O6 and a molecular weight of 676.81 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 170273543
• Molecular Formula: C40H44N4O6
• Molecular Weight: 676.81 g/mol
• Exact Mass: 676.33
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: O=C(NCc1ccc(-c2ccccc2)cc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C40H44N4O6/c45-36(40(49)42-25-27-17-19-29(20-18-27)28-12-5-2-6-13-28)32(23-31-15-9-21-41-37(31)46)43-38(47)33(22-26-10-3-1-4-11-26)44-39(48)35-24-30-14-7-8-16-34(30)50-35/h2,5-8,12-14,16-20,24,26,31-33H,1,3-4,9-11,15,21-23,25H2,(H,41,46)(H,42,49)(H,43,47)(H,44,48)/t31-,32-,33-/m0/s1
• InChIKey: UWZUYSIWKRKRHO-ZDCRTTOTSA-N
• XLogP: 5.46
• TPSA: 146.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.81
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (CID 170273543) is N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is O=C(NCc1ccc(-c2ccccc2)cc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2o1.

What is the InChIKey of N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is UWZUYSIWKRKRHO-ZDCRTTOTSA-N. The full InChI is InChI=1S/C40H44N4O6/c45-36(40(49)42-25-27-17-19-29(20-18-27)28-12-5-2-6-13-28)32(23-31-15-9-21-41-37(31)46)43-38(47)33(22-26-10-3-1-4-11-26)44-39(48)35-24-30-14-7-8-16-34(30)50-35/h2,5-8,12-14,16-20,24,26,31-33H,1,3-4,9-11,15,21-23,25H2,(H,41,46)(H,42,49)(H,43,47)(H,44,48)/t31-,32-,33-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 676.81 g/mol, XLogP of 5.46, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-cyclohexyl-1-[[(2S)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]-4-[(4-phenylphenyl)methylamino]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 170273543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).