1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea

C29H34N6O4 — CID 59969705

About 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea

1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea (PubChem CID 59969705) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea
• PubChem CID: 59969705
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea
• SMILES: Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)Nc3ccccc3)ccc2o1
• InChI: InChI=1S/C29H34N6O4/c1-20-17-21-18-23(12-13-25(21)39-20)30-28(33-29(38)31-22-9-3-2-4-10-22)32-24-11-5-6-16-35(27(24)37)19-26(36)34-14-7-8-15-34/h2-4,9-10,12-13,17-18,24H,5-8,11,14-16,19H2,1H3,(H3,30,31,32,33,38)/t24-/m0/s1
• InChIKey: PBEBMORDJXOEDD-DEOSSOPVSA-N
• XLogP: 4.33
• TPSA: 119.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea?

The IUPAC name of 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea (CID 59969705) is 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea.

What is the SMILES notation for 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea?

The canonical SMILES for 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)Nc3ccccc3)ccc2o1.

What is the InChIKey of 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea?

The InChIKey is PBEBMORDJXOEDD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-20-17-21-18-23(12-13-25(21)39-20)30-28(33-29(38)31-22-9-3-2-4-10-22)32-24-11-5-6-16-35(27(24)37)19-26(36)34-14-7-8-15-34/h2-4,9-10,12-13,17-18,24H,5-8,11,14-16,19H2,1H3,(H3,30,31,32,33,38)/t24-/m0/s1.

What are the key properties of 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea?

1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea has a molecular weight of 530.63 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-3-phenylurea is sourced from PubChem (CID 59969705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).