tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate

C29H35N3O5 — CID 18017266

About tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate (PubChem CID 18017266) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
• PubChem CID: 18017266
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate
• SMILES: CCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1O
• InChI: InChI=1S/C29H35N3O5/c1-6-16-32(24(33)18-30-28(36)37-29(3,4)5)25(23-13-9-10-19(2)26(23)34)27(35)31-22-15-14-20-11-7-8-12-21(20)17-22/h7-15,17,25,34H,6,16,18H2,1-5H3,(H,30,36)(H,31,35)
• InChIKey: OUZUSYRQDKGDOL-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate (CID 18017266) is tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate is CCCN(C(=O)CNC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?

The InChIKey is OUZUSYRQDKGDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-6-16-32(24(33)18-30-28(36)37-29(3,4)5)25(23-13-9-10-19(2)26(23)34)27(35)31-22-15-14-20-11-7-8-12-21(20)17-22/h7-15,17,25,34H,6,16,18H2,1-5H3,(H,30,36)(H,31,35).

What are the key properties of tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate?

tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate has a molecular weight of 505.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 18017266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).