tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C33H40ClN3O5 — CID 18210204

About tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210204) has the molecular formula C33H40ClN3O5 and a molecular weight of 594.15 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210204
• Molecular Formula: C33H40ClN3O5
• Molecular Weight: 594.15 g/mol
• Exact Mass: 593.27
• IUPAC Name: tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1
• InChI: InChI=1S/C33H40ClN3O5/c1-6-7-20-37(29(24-13-9-8-10-14-24)30(39)36-28-22(2)12-11-15-26(28)34)31(40)27(35-32(41)42-33(3,4)5)21-23-16-18-25(38)19-17-23/h8-19,27,29,38H,6-7,20-21H2,1-5H3,(H,35,41)(H,36,39)
• InChIKey: GZYXYMHLKQYCLV-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.15
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210204) is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCCN(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is GZYXYMHLKQYCLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O5/c1-6-7-20-37(29(24-13-9-8-10-14-24)30(39)36-28-22(2)12-11-15-26(28)34)31(40)27(35-32(41)42-33(3,4)5)21-23-16-18-25(38)19-17-23/h8-19,27,29,38H,6-7,20-21H2,1-5H3,(H,35,41)(H,36,39).

What are the key properties of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 594.15 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).