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

C32H46ClN3O4 — CID 18024362

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

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18024362) has the molecular formula C32H46ClN3O4 and a molecular weight of 572.19 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18024362
• Molecular Formula: C32H46ClN3O4
• Molecular Weight: 572.19 g/mol
• Exact Mass: 571.32
• IUPAC Name: tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(CC)cc1
• InChI: InChI=1S/C32H46ClN3O4/c1-9-12-20-36(30(38)27(21(4)10-2)35-31(39)40-32(6,7)8)28(24-18-16-23(11-3)17-19-24)29(37)34-26-22(5)14-13-15-25(26)33/h13-19,21,27-28H,9-12,20H2,1-8H3,(H,34,37)(H,35,39)
• InChIKey: KZDNIKQWZIQWHN-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.19
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18024362) is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)Nc1c(C)cccc1Cl)c1ccc(CC)cc1.

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

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

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

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 572.19 g/mol, XLogP of 7.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).