tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate

C36H39N3O7 — CID 68549364

About tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate

tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate (PubChem CID 68549364) has the molecular formula C36H39N3O7 and a molecular weight of 625.72 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate
• PubChem CID: 68549364
• Molecular Formula: C36H39N3O7
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.28
• IUPAC Name: tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate
• SMILES: COc1ccc(C(=O)Nc2c(N)cccc2C(=O)c2ccc(OCc3ccccc3)cc2OCCCNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C36H39N3O7/c1-36(2,3)46-35(42)38-20-9-21-44-31-22-27(45-23-24-10-6-5-7-11-24)18-19-28(31)33(40)29-12-8-13-30(37)32(29)39-34(41)25-14-16-26(43-4)17-15-25/h5-8,10-19,22H,9,20-21,23,37H2,1-4H3,(H,38,42)(H,39,41)
• InChIKey: NNZQYONOLXGKEV-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 138.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate (CID 68549364) is tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate is COc1ccc(C(=O)Nc2c(N)cccc2C(=O)c2ccc(OCc3ccccc3)cc2OCCCNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate?

The InChIKey is NNZQYONOLXGKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O7/c1-36(2,3)46-35(42)38-20-9-21-44-31-22-27(45-23-24-10-6-5-7-11-24)18-19-28(31)33(40)29-12-8-13-30(37)32(29)39-34(41)25-14-16-26(43-4)17-15-25/h5-8,10-19,22H,9,20-21,23,37H2,1-4H3,(H,38,42)(H,39,41).

What are the key properties of tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate?

tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate has a molecular weight of 625.72 g/mol, XLogP of 6.63, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[2-[3-amino-2-[(4-methoxybenzoyl)amino]benzoyl]-5-phenylmethoxyphenoxy]propyl]carbamate is sourced from PubChem (CID 68549364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).