tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H45N3O4 — CID 18046695

About tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046695) has the molecular formula C32H45N3O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18046695
• Molecular Formula: C32H45N3O4
• Molecular Weight: 535.73 g/mol
• Exact Mass: 535.34
• IUPAC Name: tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: Cc1ccc(C)c(C(C(=O)Nc2ccccc2C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2C)c1
• InChI: InChI=1S/C32H45N3O4/c1-19(2)16-26(34-31(38)39-32(7,8)9)30(37)35(27-18-23(27)6)28(24-17-20(3)14-15-21(24)4)29(36)33-25-13-11-10-12-22(25)5/h10-15,17,19,23,26-28H,16,18H2,1-9H3,(H,33,36)(H,34,38)
• InChIKey: PJLZQNRKZQMHPK-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.73
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046695) is tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is Cc1ccc(C)c(C(C(=O)Nc2ccccc2C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C2CC2C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is PJLZQNRKZQMHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4/c1-19(2)16-26(34-31(38)39-32(7,8)9)30(37)35(27-18-23(27)6)28(24-17-20(3)14-15-21(24)4)29(36)33-25-13-11-10-12-22(25)5/h10-15,17,19,23,26-28H,16,18H2,1-9H3,(H,33,36)(H,34,38).

What are the key properties of tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 535.73 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2,5-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).