3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide

C34H38N6O5 — CID 70029957

About 3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide

3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide (PubChem CID 70029957) has the molecular formula C34H38N6O5 and a molecular weight of 610.72 g/mol. Its IUPAC name is 3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide.

Molecular Properties

• Compound Name: 3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide
• PubChem CID: 70029957
• Molecular Formula: C34H38N6O5
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.29
• IUPAC Name: 3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide
• SMILES: CCNC(=O)c1cccc(C(=O)/C(C#N)=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1
• InChI: InChI=1S/C34H38N6O5/c1-3-36-33(43)24-10-8-9-23(18-24)31(42)27(20-35)32(37-26-12-13-29-25(19-26)17-22(2)45-29)38-28-11-4-5-16-40(34(28)44)21-30(41)39-14-6-7-15-39/h8-10,12-13,17-19,28,37-38H,3-7,11,14-16,21H2,1-2H3,(H,36,43)/b32-27+/t28-/m0/s1
• InChIKey: CPIYYLHPRPEEHF-BTCYUKQASA-N
• XLogP: 4.11
• TPSA: 147.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide (CID 70029957) is 3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide.

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

The canonical SMILES for 3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide is CCNC(=O)c1cccc(C(=O)/C(C#N)=C(\Nc2ccc3oc(C)cc3c2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)c1.

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

The InChIKey is CPIYYLHPRPEEHF-BTCYUKQASA-N. The full InChI is InChI=1S/C34H38N6O5/c1-3-36-33(43)24-10-8-9-23(18-24)31(42)27(20-35)32(37-26-12-13-29-25(19-26)17-22(2)45-29)38-28-11-4-5-16-40(34(28)44)21-30(41)39-14-6-7-15-39/h8-10,12-13,17-19,28,37-38H,3-7,11,14-16,21H2,1-2H3,(H,36,43)/b32-27+/t28-/m0/s1.

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

3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide has a molecular weight of 610.72 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]amino]prop-2-enoyl]-N-ethylbenzamide is sourced from PubChem (CID 70029957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).