tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C32H46ClN3O5 — CID 18037247

About tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037247) has the molecular formula C32H46ClN3O5 and a molecular weight of 588.19 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037247
• Molecular Formula: C32H46ClN3O5
• Molecular Weight: 588.19 g/mol
• Exact Mass: 587.31
• IUPAC Name: tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1C
• InChI: InChI=1S/C32H46ClN3O5/c1-19(2)16-17-22(5)36(30(39)26(18-37)34-31(40)41-32(7,8)9)28(24-14-10-12-20(3)23(24)6)29(38)35-27-21(4)13-11-15-25(27)33/h10-15,19,22,26,28,37H,16-18H2,1-9H3,(H,34,40)(H,35,38)
• InChIKey: QCTZRMDAAFJCEU-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.19
LogP ≤ 5	6.48
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-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037247) is tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2c(C)cccc2Cl)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CCC(C)C)c1C.

What is the InChIKey of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is QCTZRMDAAFJCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46ClN3O5/c1-19(2)16-17-22(5)36(30(39)26(18-37)34-31(40)41-32(7,8)9)28(24-14-10-12-20(3)23(24)6)29(38)35-27-21(4)13-11-15-25(27)33/h10-15,19,22,26,28,37H,16-18H2,1-9H3,(H,34,40)(H,35,38).

What are the key properties of tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 588.19 g/mol, XLogP of 6.48, 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-[[2-(2-chloro-6-methylanilino)-1-(2,3-dimethylphenyl)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).