tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C32H47N3O6 — CID 18037249

About tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18037249) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18037249
• Molecular Formula: C32H47N3O6
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.35
• IUPAC Name: tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cccc(C)c2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
• InChI: InChI=1S/C32H47N3O6/c1-20(2)13-14-22(4)35(30(38)27(19-36)34-31(39)41-32(6,7)8)28(26-12-10-11-21(3)23(26)5)29(37)33-24-15-17-25(40-9)18-16-24/h10-12,15-18,20,22,27-28,36H,13-14,19H2,1-9H3,(H,33,37)(H,34,39)
• InChIKey: LETHOLOZJRKCST-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.74
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18037249) is tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cccc(C)c2C)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is LETHOLOZJRKCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N3O6/c1-20(2)13-14-22(4)35(30(38)27(19-36)34-31(39)41-32(6,7)8)28(26-12-10-11-21(3)23(26)5)29(37)33-24-15-17-25(40-9)18-16-24/h10-12,15-18,20,22,27-28,36H,13-14,19H2,1-9H3,(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 569.74 g/mol, XLogP of 5.53, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2,3-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18037249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).