tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C35H43N3O4 — CID 18215257

About tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215257) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215257
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)C(c1cccc(C)c1C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C35H43N3O4/c1-23-15-12-20-28(25(23)3)31(32(39)36-29-21-11-10-14-24(29)2)38(27-18-13-19-27)33(40)30(22-26-16-8-7-9-17-26)37-34(41)42-35(4,5)6/h7-12,14-17,20-21,27,30-31H,13,18-19,22H2,1-6H3,(H,36,39)(H,37,41)
• InChIKey: KSYWCODBOCIBNQ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215257) is tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1cccc(C)c1C)N(C(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C1CCC1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is KSYWCODBOCIBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-23-15-12-20-28(25(23)3)31(32(39)36-29-21-11-10-14-24(29)2)38(27-18-13-19-27)33(40)30(22-26-16-8-7-9-17-26)37-34(41)42-35(4,5)6/h7-12,14-17,20-21,27,30-31H,13,18-19,22H2,1-6H3,(H,36,39)(H,37,41).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 569.75 g/mol, XLogP of 6.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).