tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

C32H45N3O5 — CID 18023884

About tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18023884) has the molecular formula C32H45N3O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18023884
• Molecular Formula: C32H45N3O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.34
• IUPAC Name: tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C)C1CC1C
• InChI: InChI=1S/C32H45N3O5/c1-10-19(2)27(34-31(38)40-32(6,7)8)30(37)35(25-18-22(25)5)28(26-20(3)12-11-13-21(26)4)29(36)33-23-14-16-24(39-9)17-15-23/h11-17,19,22,25,27-28H,10,18H2,1-9H3,(H,33,36)(H,34,38)
• InChIKey: GNIHUBYMKZLJDV-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18023884) is tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C)C1CC1C.

What is the InChIKey of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is GNIHUBYMKZLJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O5/c1-10-19(2)27(34-31(38)40-32(6,7)8)30(37)35(25-18-22(25)5)28(26-20(3)12-11-13-21(26)4)29(36)33-23-14-16-24(39-9)17-15-23/h11-17,19,22,25,27-28H,10,18H2,1-9H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 551.73 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18023884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).