tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

C36H47N3O6 — CID 18211631

About tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18211631) has the molecular formula C36H47N3O6 and a molecular weight of 617.79 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211631
• Molecular Formula: C36H47N3O6
• Molecular Weight: 617.79 g/mol
• Exact Mass: 617.35
• IUPAC Name: tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccccc2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
• InChI: InChI=1S/C36H47N3O6/c1-24(2)13-14-25(3)39(32(27-11-9-8-10-12-27)33(41)37-28-17-21-30(44-7)22-18-28)34(42)31(38-35(43)45-36(4,5)6)23-26-15-19-29(40)20-16-26/h8-12,15-22,24-25,31-32,40H,13-14,23H2,1-7H3,(H,37,41)(H,38,43)
• InChIKey: WEVNNRMZEFHDLJ-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.79
LogP ≤ 5	6.87
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)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate (CID 18211631) is tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccccc2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1.

What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is WEVNNRMZEFHDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O6/c1-24(2)13-14-25(3)39(32(27-11-9-8-10-12-27)33(41)37-28-17-21-30(44-7)22-18-28)34(42)31(38-35(43)45-36(4,5)6)23-26-15-19-29(40)20-16-26/h8-12,15-22,24-25,31-32,40H,13-14,23H2,1-7H3,(H,37,41)(H,38,43).

What are the key properties of tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[3-(4-hydroxyphenyl)-1-[[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 617.79 g/mol, XLogP of 6.87, 13 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)-2-oxo-1-phenylethyl]-(5-methylhexan-2-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).