tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

C29H35N3O5 — CID 18011401

About tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18011401) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18011401
• Molecular Formula: C29H35N3O5
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.26
• IUPAC Name: tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O
• InChI: InChI=1S/C29H35N3O5/c1-6-17-32(27(35)19(2)30-28(36)37-29(3,4)5)25(23-13-9-10-14-24(23)33)26(34)31-22-16-15-20-11-7-8-12-21(20)18-22/h7-16,18-19,25,33H,6,17H2,1-5H3,(H,30,36)(H,31,34)
• InChIKey: KQQMHNFNDYCXGK-UHFFFAOYSA-N
• XLogP: 5.38
• 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	5.38
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-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate (CID 18011401) is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O.

What is the InChIKey of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?

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

What are the key properties of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 505.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18011401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).