tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate

C35H48ClN3O7 — CID 123938910

About tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate

tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate (PubChem CID 123938910) has the molecular formula C35H48ClN3O7 and a molecular weight of 658.24 g/mol. Its IUPAC name is tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate
• PubChem CID: 123938910
• Molecular Formula: C35H48ClN3O7
• Molecular Weight: 658.24 g/mol
• Exact Mass: 657.32
• IUPAC Name: tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate
• SMILES: COC(=O)NCCOC(c1cccc(Cl)c1)c1cc(C(=O)NC(CC2CCCCC2)CN(C)C(=O)OC(C)(C)C)cc2c1OCC2
• InChI: InChI=1S/C35H48ClN3O7/c1-35(2,3)46-34(42)39(4)22-28(18-23-10-7-6-8-11-23)38-32(40)26-19-25-14-16-44-31(25)29(21-26)30(24-12-9-13-27(36)20-24)45-17-15-37-33(41)43-5/h9,12-13,19-21,23,28,30H,6-8,10-11,14-18,22H2,1-5H3,(H,37,41)(H,38,40)
• InChIKey: IDUCSZVDSUJSIS-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.24
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate (CID 123938910) is tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate is COC(=O)NCCOC(c1cccc(Cl)c1)c1cc(C(=O)NC(CC2CCCCC2)CN(C)C(=O)OC(C)(C)C)cc2c1OCC2.

What is the InChIKey of tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate?

The InChIKey is IDUCSZVDSUJSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN3O7/c1-35(2,3)46-34(42)39(4)22-28(18-23-10-7-6-8-11-23)38-32(40)26-19-25-14-16-44-31(25)29(21-26)30(24-12-9-13-27(36)20-24)45-17-15-37-33(41)43-5/h9,12-13,19-21,23,28,30H,6-8,10-11,14-18,22H2,1-5H3,(H,37,41)(H,38,40).

What are the key properties of tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate?

tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate has a molecular weight of 658.24 g/mol, XLogP of 6.67, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[7-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2,3-dihydro-1-benzofuran-5-carbonyl]amino]-3-cyclohexylpropyl]-N-methylcarbamate is sourced from PubChem (CID 123938910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).