tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C32H46ClN3O4 — CID 18024707

About tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18024707) has the molecular formula C32H46ClN3O4 and a molecular weight of 572.19 g/mol. Its IUPAC name is tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18024707
• Molecular Formula: C32H46ClN3O4
• Molecular Weight: 572.19 g/mol
• Exact Mass: 571.32
• IUPAC Name: tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CC)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1C
• InChI: InChI=1S/C32H46ClN3O4/c1-11-19(3)27(35-31(39)40-32(8,9)10)30(38)36(22(6)12-2)28(24-17-13-15-20(4)23(24)7)29(37)34-26-21(5)16-14-18-25(26)33/h13-19,22,27-28H,11-12H2,1-10H3,(H,34,37)(H,35,39)
• InChIKey: JHNZKRGKSSQKNG-UHFFFAOYSA-N
• XLogP: 7.51
• 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	572.19
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18024707) is tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C)CC)C(C(=O)Nc1c(C)cccc1Cl)c1cccc(C)c1C.

What is the InChIKey of tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is JHNZKRGKSSQKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46ClN3O4/c1-11-19(3)27(35-31(39)40-32(8,9)10)30(38)36(22(6)12-2)28(24-17-13-15-20(4)23(24)7)29(37)34-26-21(5)16-14-18-25(26)33/h13-19,22,27-28H,11-12H2,1-10H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 572.19 g/mol, XLogP of 7.51, 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-[butan-2-yl-[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).