tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate

C35H45N3O6 — CID 18211121

About tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18211121) has the molecular formula C35H45N3O6 and a molecular weight of 603.76 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211121
• Molecular Formula: C35H45N3O6
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.33
• IUPAC Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1
• InChI: InChI=1S/C35H45N3O6/c1-9-35(6,7)38(32(41)29(37-33(42)44-34(3,4)5)22-24-12-18-27(39)19-13-24)30(25-14-10-23(2)11-15-25)31(40)36-26-16-20-28(43-8)21-17-26/h10-21,29-30,39H,9,22H2,1-8H3,(H,36,40)(H,37,42)
• InChIKey: OSDYMWBOTXILFZ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 18211121) is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc(OC)cc1)c1ccc(C)cc1.

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

The InChIKey is OSDYMWBOTXILFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O6/c1-9-35(6,7)38(32(41)29(37-33(42)44-34(3,4)5)22-24-12-18-27(39)19-13-24)30(25-14-10-23(2)11-15-25)31(40)36-26-16-20-28(43-8)21-17-26/h10-21,29-30,39H,9,22H2,1-8H3,(H,36,40)(H,37,42).

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

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 603.76 g/mol, XLogP of 6.54, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-1-(4-methylphenyl)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).