methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate

C26H31N5O5 — CID 90695804

About methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate

methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate (PubChem CID 90695804) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate.

Molecular Properties

• Compound Name: methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate
• PubChem CID: 90695804
• Molecular Formula: C26H31N5O5
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate
• SMILES: COC(=O)C(C#N)/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2oc(C)cc2c1
• InChI: InChI=1S/C26H31N5O5/c1-17-13-18-14-19(8-9-22(18)36-17)28-24(20(15-27)26(34)35-2)29-21-7-3-4-12-31(25(21)33)16-23(32)30-10-5-6-11-30/h8-9,13-14,20-21H,3-7,10-12,16H2,1-2H3,(H,28,29)/t20?,21-/m0/s1
• InChIKey: OCSBLCNXYUFLSM-LBAQZLPGSA-N
• XLogP: 2.87
• TPSA: 128.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate?

The IUPAC name of methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate (CID 90695804) is methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate.

What is the SMILES notation for methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate?

The canonical SMILES for methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate is COC(=O)C(C#N)/C(=N\[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2oc(C)cc2c1.

What is the InChIKey of methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate?

The InChIKey is OCSBLCNXYUFLSM-LBAQZLPGSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-17-13-18-14-19(8-9-22(18)36-17)28-24(20(15-27)26(34)35-2)29-21-7-3-4-12-31(25(21)33)16-23(32)30-10-5-6-11-30/h8-9,13-14,20-21H,3-7,10-12,16H2,1-2H3,(H,28,29)/t20?,21-/m0/s1.

What are the key properties of methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate?

methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate has a molecular weight of 493.56 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate is sourced from PubChem (CID 90695804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).