tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C33H49N3O6 — CID 18048529

About tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18048529) has the molecular formula C33H49N3O6 and a molecular weight of 583.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18048529
• Molecular Formula: C33H49N3O6
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.36
• IUPAC Name: tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccc(O)cc2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
• InChI: InChI=1S/C33H49N3O6/c1-21(2)10-11-23(5)36(31(39)28(20-22(3)4)35-32(40)42-33(6,7)8)29(24-12-16-26(37)17-13-24)30(38)34-25-14-18-27(41-9)19-15-25/h12-19,21-23,28-29,37H,10-11,20H2,1-9H3,(H,34,38)(H,35,40)
• InChIKey: MINKWLLTTNERIK-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.77
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18048529) is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(O)cc2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is MINKWLLTTNERIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3O6/c1-21(2)10-11-23(5)36(31(39)28(20-22(3)4)35-32(40)42-33(6,7)8)29(24-12-16-26(37)17-13-24)30(38)34-25-14-18-27(41-9)19-15-25/h12-19,21-23,28-29,37H,10-11,20H2,1-9H3,(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 583.77 g/mol, XLogP of 6.67, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18048529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).