3-[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,N-dimethylbenzamide

C34H38N6O5 — CID 70030349

About 3-[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,N-dimethylbenzamide

3-[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,N-dimethylbenzamide (PubChem CID 70030349) has the molecular formula C34H38N6O5 and a molecular weight of 610.72 g/mol. Its IUPAC name is 3-[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,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[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,N-dimethylbenzamide
• PubChem CID: 70030349
• Molecular Formula: C34H38N6O5
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.29
• IUPAC Name: 3-[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,N-dimethylbenzamide
• SMILES: Cc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C#N)C(=O)c3cccc(C(=O)N(C)C)c3)ccc2o1
• InChI: InChI=1S/C34H38N6O5/c1-22-17-25-19-26(12-13-29(25)45-22)36-32(27(20-35)31(42)23-9-8-10-24(18-23)33(43)38(2)3)37-28-11-4-5-16-40(34(28)44)21-30(41)39-14-6-7-15-39/h8-10,12-13,17-19,28,36-37H,4-7,11,14-16,21H2,1-3H3/t28-/m0/s1
• InChIKey: NUFBDOWWGNTLDL-NDEPHWFRSA-N
• XLogP: 4.07
• TPSA: 138.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
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-[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,N-dimethylbenzamide?

The IUPAC name of 3-[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,N-dimethylbenzamide (CID 70030349) is 3-[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,N-dimethylbenzamide.

What is the SMILES notation for 3-[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,N-dimethylbenzamide?

The canonical SMILES for 3-[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,N-dimethylbenzamide is Cc1cc2cc(NC(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)=C(C#N)C(=O)c3cccc(C(=O)N(C)C)c3)ccc2o1.

What is the InChIKey of 3-[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,N-dimethylbenzamide?

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

What are the key properties of 3-[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,N-dimethylbenzamide?

3-[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,N-dimethylbenzamide has a molecular weight of 610.72 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[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,N-dimethylbenzamide is sourced from PubChem (CID 70030349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).