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

C30H42ClN3O5 — CID 18024287

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

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18024287) has the molecular formula C30H42ClN3O5 and a molecular weight of 560.14 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18024287
• Molecular Formula: C30H42ClN3O5
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.28
• IUPAC Name: tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-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)c1cccc(O)c1
• InChI: InChI=1S/C30H42ClN3O5/c1-8-10-17-34(28(37)25(19(3)9-2)33-29(38)39-30(5,6)7)26(21-14-12-15-22(35)18-21)27(36)32-24-20(4)13-11-16-23(24)31/h11-16,18-19,25-26,35H,8-10,17H2,1-7H3,(H,32,36)(H,33,38)
• InChIKey: UOQNJOHZUBXSMB-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18024287) is tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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-(3-hydroxyphenyl)-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)c1cccc(O)c1.

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

The InChIKey is UOQNJOHZUBXSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN3O5/c1-8-10-17-34(28(37)25(19(3)9-2)33-29(38)39-30(5,6)7)26(21-14-12-15-22(35)18-21)27(36)32-24-20(4)13-11-16-23(24)31/h11-16,18-19,25-26,35H,8-10,17H2,1-7H3,(H,32,36)(H,33,38).

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

tert-butyl N-[1-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 560.14 g/mol, XLogP of 6.60, 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-[butyl-[2-(2-chloro-6-methylanilino)-1-(3-hydroxyphenyl)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).