tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C29H39N3O5 — CID 18012154

About tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012154) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18012154
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2ccc(C)cc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CCC2)cc1
• InChI: InChI=1S/C29H39N3O5/c1-18-11-16-24(19(2)17-18)25(26(33)31-21-12-14-23(36-7)15-13-21)32(22-9-8-10-22)27(34)20(3)30-28(35)37-29(4,5)6/h11-17,20,22,25H,8-10H2,1-7H3,(H,30,35)(H,31,33)
• InChIKey: IOHYSZUUDSGHFY-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012154) is tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2ccc(C)cc2C)N(C(=O)C(C)NC(=O)OC(C)(C)C)C2CCC2)cc1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is IOHYSZUUDSGHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-18-11-16-24(19(2)17-18)25(26(33)31-21-12-14-23(36-7)15-13-21)32(22-9-8-10-22)27(34)20(3)30-28(35)37-29(4,5)6/h11-17,20,22,25H,8-10H2,1-7H3,(H,30,35)(H,31,33).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 509.65 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).