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

C30H35N3O7 — CID 18791195

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

tert-butyl N-[3-[2-[3-amino-4-[(4-hydroxyphenyl)-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate (PubChem CID 18791195) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is tert-butyl N-[3-[2-[3-amino-4-[(4-hydroxyphenyl)-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[2-[3-amino-4-[(4-hydroxyphenyl)-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
• PubChem CID: 18791195
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: tert-butyl N-[3-[2-[3-amino-4-[(4-hydroxyphenyl)-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate
• SMILES: COc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(O)cc2)c1N
• InChI: InChI=1S/C30H35N3O7/c1-30(2,3)40-29(37)32-17-8-18-39-24-10-7-6-9-21(24)26(35)23-16-15-22(25(31)27(23)38-5)28(36)33(4)19-11-13-20(34)14-12-19/h6-7,9-16,34H,8,17-18,31H2,1-5H3,(H,32,37)
• InChIKey: OSECQVBLRRNYEP-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 140.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	4.78
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-4-[(4-hydroxyphenyl)-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[3-[2-[3-amino-4-[(4-hydroxyphenyl)-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate (CID 18791195) is tert-butyl N-[3-[2-[3-amino-4-[(4-hydroxyphenyl)-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[2-[3-amino-4-[(4-hydroxyphenyl)-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate is COc1c(C(=O)c2ccccc2OCCCNC(=O)OC(C)(C)C)ccc(C(=O)N(C)c2ccc(O)cc2)c1N.

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

The InChIKey is OSECQVBLRRNYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-30(2,3)40-29(37)32-17-8-18-39-24-10-7-6-9-21(24)26(35)23-16-15-22(25(31)27(23)38-5)28(36)33(4)19-11-13-20(34)14-12-19/h6-7,9-16,34H,8,17-18,31H2,1-5H3,(H,32,37).

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

tert-butyl N-[3-[2-[3-amino-4-[(4-hydroxyphenyl)-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate has a molecular weight of 549.62 g/mol, XLogP of 4.78, 10 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-4-[(4-hydroxyphenyl)-methylcarbamoyl]-2-methoxybenzoyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 18791195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).