tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C35H43N3O6 — CID 18069513

About tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18069513) has the molecular formula C35H43N3O6 and a molecular weight of 601.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18069513
• Molecular Formula: C35H43N3O6
• Molecular Weight: 601.74 g/mol
• Exact Mass: 601.32
• IUPAC Name: tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CC2C)ccc1O
• InChI: InChI=1S/C35H43N3O6/c1-20-9-8-10-21(2)30(20)37-32(41)31(25-13-16-29(40)23(4)17-25)38(28-18-22(28)3)33(42)27(36-34(43)44-35(5,6)7)19-24-11-14-26(39)15-12-24/h8-17,22,27-28,31,39-40H,18-19H2,1-7H3,(H,36,43)(H,37,41)
• InChIKey: WALKMQJMLDQKCE-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.74
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18069513) is tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is Cc1cc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CC2C)ccc1O.

What is the InChIKey of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is WALKMQJMLDQKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O6/c1-20-9-8-10-21(2)30(20)37-32(41)31(25-13-16-29(40)23(4)17-25)38(28-18-22(28)3)33(42)27(36-34(43)44-35(5,6)7)19-24-11-14-26(39)15-12-24/h8-17,22,27-28,31,39-40H,18-19H2,1-7H3,(H,36,43)(H,37,41).

What are the key properties of tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 601.74 g/mol, XLogP of 6.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2,6-dimethylanilino)-1-(4-hydroxy-3-methylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18069513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).