tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H42ClN3O4 — CID 18046292

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046292) has the molecular formula C32H42ClN3O4 and a molecular weight of 568.16 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18046292
• Molecular Formula: C32H42ClN3O4
• Molecular Weight: 568.16 g/mol
• Exact Mass: 567.29
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CCC2)c1
• InChI: InChI=1S/C32H42ClN3O4/c1-8-22-13-10-14-23(19-22)28(29(37)35-27-21(4)12-9-17-25(27)33)36(24-15-11-16-24)30(38)26(18-20(2)3)34-31(39)40-32(5,6)7/h8-10,12-14,17,19-20,24,26,28H,1,11,15-16,18H2,2-7H3,(H,34,39)(H,35,37)
• InChIKey: PACUCECXIGCJSM-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.16
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046292) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CCC2)c1.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is PACUCECXIGCJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN3O4/c1-8-22-13-10-14-23(19-22)28(29(37)35-27-21(4)12-9-17-25(27)33)36(24-15-11-16-24)30(38)26(18-20(2)3)34-31(39)40-32(5,6)7/h8-10,12-14,17,19-20,24,26,28H,1,11,15-16,18H2,2-7H3,(H,34,39)(H,35,37).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 568.16 g/mol, XLogP of 7.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(3-ethenylphenyl)-2-oxoethyl]-cyclobutylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).