N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide

C31H42N4O7 — CID 170263471

About N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide

N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 170263471) has the molecular formula C31H42N4O7 and a molecular weight of 582.70 g/mol. Its IUPAC name is N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 170263471
• Molecular Formula: C31H42N4O7
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: COc1cccc2cc(C(=O)NC(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C(C)C)oc12
• InChI: InChI=1S/C31H42N4O7/c1-18(2)26(35-30(39)25-16-20-10-7-11-24(41-3)27(20)42-25)31(40)34-23(14-19-8-5-4-6-9-19)29(38)33-22(17-36)15-21-12-13-32-28(21)37/h7,10-11,16-19,21-23,26H,4-6,8-9,12-15H2,1-3H3,(H,32,37)(H,33,38)(H,34,40)(H,35,39)/t21-,22-,23-,26?/m0/s1
• InChIKey: RURVREWKCRYJHB-REFWVTMDSA-N
• XLogP: 2.86
• TPSA: 155.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide (CID 170263471) is N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)NC(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)C(C)C)oc12.

What is the InChIKey of N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

The InChIKey is RURVREWKCRYJHB-REFWVTMDSA-N. The full InChI is InChI=1S/C31H42N4O7/c1-18(2)26(35-30(39)25-16-20-10-7-11-24(41-3)27(20)42-25)31(40)34-23(14-19-8-5-4-6-9-19)29(38)33-22(17-36)15-21-12-13-32-28(21)37/h7,10-11,16-19,21-23,26H,4-6,8-9,12-15H2,1-3H3,(H,32,37)(H,33,38)(H,34,40)(H,35,39)/t21-,22-,23-,26?/m0/s1.

What are the key properties of N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide?

N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 582.70 g/mol, XLogP of 2.86, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 170263471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).