tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C31H45N3O6 — CID 18046999

About tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046999) has the molecular formula C31H45N3O6 and a molecular weight of 555.72 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18046999
• Molecular Formula: C31H45N3O6
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.33
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccc(O)c(C)c2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C31H45N3O6/c1-19(2)17-24(33-29(38)40-31(7,8)9)28(37)34(30(4,5)6)26(21-11-16-25(35)20(3)18-21)27(36)32-22-12-14-23(39-10)15-13-22/h11-16,18-19,24,26,35H,17H2,1-10H3,(H,32,36)(H,33,38)
• InChIKey: MNWMTWPYZQNPSX-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046999) is tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(O)c(C)c2)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C(C)(C)C)cc1.

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

The InChIKey is MNWMTWPYZQNPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O6/c1-19(2)17-24(33-29(38)40-31(7,8)9)28(37)34(30(4,5)6)26(21-11-16-25(35)20(3)18-21)27(36)32-22-12-14-23(39-10)15-13-22/h11-16,18-19,24,26,35H,17H2,1-10H3,(H,32,36)(H,33,38).

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

tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 555.72 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(4-hydroxy-3-methylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).