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

C29H41N3O6 — CID 18022534

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

tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18022534) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18022534
• Molecular Formula: C29H41N3O6
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1C
• InChI: InChI=1S/C29H41N3O6/c1-8-19(2)24(31-28(36)38-29(4,5)6)27(35)32(17-18-33)25(23-12-10-9-11-20(23)3)26(34)30-21-13-15-22(37-7)16-14-21/h9-16,19,24-25,33H,8,17-18H2,1-7H3,(H,30,34)(H,31,36)
• InChIKey: AKQZHTGEVLSAQB-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18022534) is tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)Nc1ccc(OC)cc1)c1ccccc1C.

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

The InChIKey is AKQZHTGEVLSAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-8-19(2)24(31-28(36)38-29(4,5)6)27(35)32(17-18-33)25(23-12-10-9-11-20(23)3)26(34)30-21-13-15-22(37-7)16-14-21/h9-16,19,24-25,33H,8,17-18H2,1-7H3,(H,30,34)(H,31,36).

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

tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 527.66 g/mol, XLogP of 4.44, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-hydroxyethyl-[2-(4-methoxyanilino)-1-(2-methylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18022534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).