N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

C34H38F2N4O6 — CID 170273530

About N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 170273530) has the molecular formula C34H38F2N4O6 and a molecular weight of 636.70 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
• PubChem CID: 170273530
• Molecular Formula: C34H38F2N4O6
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.28
• IUPAC Name: N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide
• SMILES: O=C(NCc1cc(F)cc(F)c1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2o1
• InChI: InChI=1S/C34H38F2N4O6/c35-24-13-21(14-25(36)18-24)19-38-34(45)30(41)26(16-23-10-6-12-37-31(23)42)39-32(43)27(15-20-7-2-1-3-8-20)40-33(44)29-17-22-9-4-5-11-28(22)46-29/h4-5,9,11,13-14,17-18,20,23,26-27H,1-3,6-8,10,12,15-16,19H2,(H,37,42)(H,38,45)(H,39,43)(H,40,44)/t23-,26-,27-/m0/s1
• InChIKey: BQCRNDOQBUZDHY-YGPDHOBYSA-N
• XLogP: 4.07
• TPSA: 146.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	4.07
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)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide (CID 170273530) is N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is O=C(NCc1cc(F)cc(F)c1)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)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

The InChIKey is BQCRNDOQBUZDHY-YGPDHOBYSA-N. The full InChI is InChI=1S/C34H38F2N4O6/c35-24-13-21(14-25(36)18-24)19-38-34(45)30(41)26(16-23-10-6-12-37-31(23)42)39-32(43)27(15-20-7-2-1-3-8-20)40-33(44)29-17-22-9-4-5-11-28(22)46-29/h4-5,9,11,13-14,17-18,20,23,26-27H,1-3,6-8,10,12,15-16,19H2,(H,37,42)(H,38,45)(H,39,43)(H,40,44)/t23-,26-,27-/m0/s1.

What are the key properties of N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide?

N-[(2S)-3-cyclohexyl-1-[[(2S)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 636.70 g/mol, XLogP of 4.07, 12 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)-4-[(3,5-difluorophenyl)methylamino]-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]amino]-1-oxopropan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 170273530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).