tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C31H43N3O4 — CID 18039543

About tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039543) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18039543
• Molecular Formula: C31H43N3O4
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.33
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2)cc1C
• InChI: InChI=1S/C31H43N3O4/c1-18(2)25(33-30(37)38-31(7,8)9)29(36)34(24-15-16-24)27(23-14-13-19(3)22(6)17-23)28(35)32-26-20(4)11-10-12-21(26)5/h10-14,17-18,24-25,27H,15-16H2,1-9H3,(H,32,35)(H,33,37)
• InChIKey: SJCKVMDGZAQYNF-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039543) is tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2c(C)cccc2C)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CC2)cc1C.

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

The InChIKey is SJCKVMDGZAQYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4/c1-18(2)25(33-30(37)38-31(7,8)9)29(36)34(24-15-16-24)27(23-14-13-19(3)22(6)17-23)28(35)32-26-20(4)11-10-12-21(26)5/h10-14,17-18,24-25,27H,15-16H2,1-9H3,(H,32,35)(H,33,37).

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

tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 521.70 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclopropyl-[2-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).