tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate

C35H46N4O7 — CID 70058584

About tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate (PubChem CID 70058584) has the molecular formula C35H46N4O7 and a molecular weight of 634.77 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
• PubChem CID: 70058584
• Molecular Formula: C35H46N4O7
• Molecular Weight: 634.77 g/mol
• Exact Mass: 634.34
• IUPAC Name: tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
• SMILES: COc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(C)cc2OCCCCN)c1N
• InChI: InChI=1S/C35H46N4O7/c1-23-14-17-27(29(22-23)45-20-10-9-18-36)39(5)33(41)25-15-16-26(32(43-6)30(25)37)31(40)24-12-7-8-13-28(24)44-21-11-19-38-34(42)46-35(2,3)4/h7-8,12-17,22H,9-11,18-21,36-37H2,1-6H3,(H,38,42)
• InChIKey: CTBKHBIXRNJIJS-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 155.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.77
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate (CID 70058584) is tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate is COc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(C)cc2OCCCCN)c1N.

What is the InChIKey of tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?

The InChIKey is CTBKHBIXRNJIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O7/c1-23-14-17-27(29(22-23)45-20-10-9-18-36)39(5)33(41)25-15-16-26(32(43-6)30(25)37)31(40)24-12-7-8-13-28(24)44-21-11-19-38-34(42)46-35(2,3)4/h7-8,12-17,22H,9-11,18-21,36-37H2,1-6H3,(H,38,42).

What are the key properties of tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?

tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate has a molecular weight of 634.77 g/mol, XLogP of 5.50, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[3-amino-4-[[2-(4-aminobutoxy)-4-methylphenyl]-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 70058584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).