tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C32H45N3O5 — CID 18023524

About tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18023524) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18023524
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)cc(C)c1
• InChI: InChI=1S/C32H45N3O5/c1-9-22(4)27(34-31(38)40-32(5,6)7)30(37)35(25-11-10-12-25)28(23-18-20(2)17-21(3)19-23)29(36)33-24-13-15-26(39-8)16-14-24/h13-19,22,25,27-28H,9-12H2,1-8H3,(H,33,36)(H,34,38)
• InChIKey: FTECQSAOQFYPHI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	6.31
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-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18023524) is tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1ccc(OC)cc1)c1cc(C)cc(C)c1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is FTECQSAOQFYPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-9-22(4)27(34-31(38)40-32(5,6)7)30(37)35(25-11-10-12-25)28(23-18-20(2)17-21(3)19-23)29(36)33-24-13-15-26(39-8)16-14-24/h13-19,22,25,27-28H,9-12H2,1-8H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 551.73 g/mol, XLogP of 6.31, 10 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-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18023524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).