4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide

C32H38N6O5 — CID 45488048

IUPAC4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)cc3)ccc2o1
InChIInChI=1S/C32H38N6O5/c1-21-18-24-19-25(13-14-27(24)43-21)33-32(35-29(40)22-9-11-23(12-10-22)30(41)36(2)3)34-26-8-4-5-17-38(31(26)42)20-28(39)37-15-6-7-16-37/h9-14,18-19,26H,4-8,15-17,20H2,1-3H3,(H2,33,34,35,40)/t26-/m0/s1
InChIKeyHQELRIBHZVBUAS-SANMLTNESA-N
MW586.69 g/mol
LogP3.64
Rot. Bonds6

About 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide

4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide (PubChem CID 45488048) has the molecular formula C32H38N6O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide
PubChem CID45488048
Molecular FormulaC32H38N6O5
Molecular Weight586.69 g/mol
Exact Mass586.29
IUPAC Name4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)cc3)ccc2o1
InChIInChI=1S/C32H38N6O5/c1-21-18-24-19-25(13-14-27(24)43-21)33-32(35-29(40)22-9-11-23(12-10-22)30(41)36(2)3)34-26-8-4-5-17-38(31(26)42)20-28(39)37-15-6-7-16-37/h9-14,18-19,26H,4-8,15-17,20H2,1-3H3,(H2,33,34,35,40)/t26-/m0/s1
InChIKeyHQELRIBHZVBUAS-SANMLTNESA-N
XLogP3.64
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide (CID 45488048) is 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3ccc(C(=O)N(C)C)cc3)ccc2o1.
What is the InChIKey of 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide?
The InChIKey is HQELRIBHZVBUAS-SANMLTNESA-N. The full InChI is InChI=1S/C32H38N6O5/c1-21-18-24-19-25(13-14-27(24)43-21)33-32(35-29(40)22-9-11-23(12-10-22)30(41)36(2)3)34-26-8-4-5-17-38(31(26)42)20-28(39)37-15-6-7-16-37/h9-14,18-19,26H,4-8,15-17,20H2,1-3H3,(H2,33,34,35,40)/t26-/m0/s1.
What are the key properties of 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide?
4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide has a molecular weight of 586.69 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-1-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 45488048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).