tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C33H47N3O5 — CID 18069146

About tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18069146) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18069146
• Molecular Formula: C33H47N3O5
• Molecular Weight: 565.76 g/mol
• Exact Mass: 565.35
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccc(C)cc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C33H47N3O5/c1-8-10-23(4)34-30(38)29(27-18-13-21(2)19-22(27)3)36(25-11-9-12-25)31(39)28(35-32(40)41-33(5,6)7)20-24-14-16-26(37)17-15-24/h13-19,23,25,28-29,37H,8-12,20H2,1-7H3,(H,34,38)(H,35,40)
• InChIKey: PBDXNDDQUSRPSZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.76
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18069146) is tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(C)cc1C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C1CCC1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is PBDXNDDQUSRPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N3O5/c1-8-10-23(4)34-30(38)29(27-18-13-21(2)19-22(27)3)36(25-11-9-12-25)31(39)28(35-32(40)41-33(5,6)7)20-24-14-16-26(37)17-15-24/h13-19,23,25,28-29,37H,8-12,20H2,1-7H3,(H,34,38)(H,35,40).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 565.76 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 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-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18069146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).