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

C29H40ClN3O5 — CID 18022532

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18022532) has the molecular formula C29H40ClN3O5 and a molecular weight of 546.11 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18022532
• Molecular Formula: C29H40ClN3O5
• Molecular Weight: 546.11 g/mol
• Exact Mass: 545.27
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1C
• InChI: InChI=1S/C29H40ClN3O5/c1-8-18(2)24(32-28(37)38-29(5,6)7)27(36)33(16-17-34)25(21-14-10-9-12-19(21)3)26(35)31-23-20(4)13-11-15-22(23)30/h9-15,18,24-25,34H,8,16-17H2,1-7H3,(H,31,35)(H,32,37)
• InChIKey: YGWKHNJMJASOHT-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.11
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18022532) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CCO)C(C(=O)Nc1c(C)cccc1Cl)c1ccccc1C.

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

The InChIKey is YGWKHNJMJASOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40ClN3O5/c1-8-18(2)24(32-28(37)38-29(5,6)7)27(36)33(16-17-34)25(21-14-10-9-12-19(21)3)26(35)31-23-20(4)13-11-15-22(23)30/h9-15,18,24-25,34H,8,16-17H2,1-7H3,(H,31,35)(H,32,37).

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

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 546.11 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2-methylphenyl)-2-oxoethyl]-(2-hydroxyethyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18022532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).