tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate

C39H42N4O7 — CID 137099681

About tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate

tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate (PubChem CID 137099681) has the molecular formula C39H42N4O7 and a molecular weight of 678.79 g/mol. Its IUPAC name is tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate
• PubChem CID: 137099681
• Molecular Formula: C39H42N4O7
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.31
• IUPAC Name: tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate
• SMILES: COc1cc(C(=O)N/C(=N/c2ccc(C)c(NC(=O)c3ccc(CC=Cc4ccccc4)cc3)c2)NC(=O)OC(C)(C)C)cc(OC)c1OC
• InChI: InChI=1S/C39H42N4O7/c1-25-16-21-30(24-31(25)41-35(44)28-19-17-27(18-20-28)15-11-14-26-12-9-8-10-13-26)40-37(43-38(46)50-39(2,3)4)42-36(45)29-22-32(47-5)34(49-7)33(23-29)48-6/h8-14,16-24H,15H2,1-7H3,(H,41,44)(H2,40,42,43,45,46)
• InChIKey: YBCAJKPTIFZKGN-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 136.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate?

The IUPAC name of tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate (CID 137099681) is tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate?

The canonical SMILES for tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate is COc1cc(C(=O)N/C(=N/c2ccc(C)c(NC(=O)c3ccc(CC=Cc4ccccc4)cc3)c2)NC(=O)OC(C)(C)C)cc(OC)c1OC.

What is the InChIKey of tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate?

The InChIKey is YBCAJKPTIFZKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N4O7/c1-25-16-21-30(24-31(25)41-35(44)28-19-17-27(18-20-28)15-11-14-26-12-9-8-10-13-26)40-37(43-38(46)50-39(2,3)4)42-36(45)29-22-32(47-5)34(49-7)33(23-29)48-6/h8-14,16-24H,15H2,1-7H3,(H,41,44)(H2,40,42,43,45,46).

What are the key properties of tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate?

tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate has a molecular weight of 678.79 g/mol, XLogP of 7.47, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[N'-[4-methyl-3-[[4-(3-phenylprop-2-enyl)benzoyl]amino]phenyl]-N-(3,4,5-trimethoxybenzoyl)carbamimidoyl]carbamate is sourced from PubChem (CID 137099681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).