tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

C28H38ClN3O5 — CID 18013397

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 18013397) has the molecular formula C28H38ClN3O5 and a molecular weight of 532.08 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18013397
• Molecular Formula: C28H38ClN3O5
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.25
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O
• InChI: InChI=1S/C28H38ClN3O5/c1-7-8-11-17-32(26(35)19(3)30-27(36)37-28(4,5)6)24(20-14-9-10-16-22(20)33)25(34)31-23-18(2)13-12-15-21(23)29/h9-10,12-16,19,24,33H,7-8,11,17H2,1-6H3,(H,30,36)(H,31,34)
• InChIKey: UKZWYMHUVBUSHF-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate (CID 18013397) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is CCCCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1O.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?

The InChIKey is UKZWYMHUVBUSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O5/c1-7-8-11-17-32(26(35)19(3)30-27(36)37-28(4,5)6)24(20-14-9-10-16-22(20)33)25(34)31-23-18(2)13-12-15-21(23)29/h9-10,12-16,19,24,33H,7-8,11,17H2,1-6H3,(H,30,36)(H,31,34).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 532.08 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-hydroxyphenyl)-2-oxoethyl]-pentylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18013397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).