tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate

C30H42N6O6 — CID 20691390

About tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate

tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate (PubChem CID 20691390) has the molecular formula C30H42N6O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate
• PubChem CID: 20691390
• Molecular Formula: C30H42N6O6
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.32
• IUPAC Name: tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate
• SMILES: Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)CN(C)C(=O)OC(C)(C)C)ccc2o1
• InChI: InChI=1S/C30H42N6O6/c1-20-16-21-17-22(11-12-24(21)41-20)31-28(33-25(37)18-34(5)29(40)42-30(2,3)4)32-23-10-6-7-15-36(27(23)39)19-26(38)35-13-8-9-14-35/h11-12,16-17,23H,6-10,13-15,18-19H2,1-5H3,(H2,31,32,33,37)
• InChIKey: OKYXZOSULZEPJB-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 136.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
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 tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate (CID 20691390) is tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate is Cc1cc2cc(N/C(=N/C3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)CN(C)C(=O)OC(C)(C)C)ccc2o1.

What is the InChIKey of tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate?

The InChIKey is OKYXZOSULZEPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O6/c1-20-16-21-17-22(11-12-24(21)41-20)31-28(33-25(37)18-34(5)29(40)42-30(2,3)4)32-23-10-6-7-15-36(27(23)39)19-26(38)35-13-8-9-14-35/h11-12,16-17,23H,6-10,13-15,18-19H2,1-5H3,(H2,31,32,33,37).

What are the key properties of tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate?

tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate has a molecular weight of 582.70 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 20691390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).