tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C35H45N3O5 — CID 18210067

About tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18210067) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18210067
• Molecular Formula: C35H45N3O5
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.34
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C35H45N3O5/c1-9-24-14-18-26(19-15-24)30(31(40)36-28-13-11-10-12-23(28)2)38(34(3,4)5)32(41)29(37-33(42)43-35(6,7)8)22-25-16-20-27(39)21-17-25/h10-21,29-30,39H,9,22H2,1-8H3,(H,36,40)(H,37,42)
• InChIKey: HMIAIAJAGSTWAN-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18210067) is tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2ccccc2C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

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

The InChIKey is HMIAIAJAGSTWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-9-24-14-18-26(19-15-24)30(31(40)36-28-13-11-10-12-23(28)2)38(34(3,4)5)32(41)29(37-33(42)43-35(6,7)8)22-25-16-20-27(39)21-17-25/h10-21,29-30,39H,9,22H2,1-8H3,(H,36,40)(H,37,42).

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

tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 587.76 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(4-ethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18210067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).