tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C30H47N3O4 — CID 18040708

About tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040708) has the molecular formula C30H47N3O4 and a molecular weight of 513.72 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18040708
• Molecular Formula: C30H47N3O4
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.36
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1ccc(C)c(C(C(=O)NC2CCCCC2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CCC2)c1
• InChI: InChI=1S/C30H47N3O4/c1-19(2)25(32-29(36)37-30(5,6)7)28(35)33(23-14-11-15-23)26(24-18-20(3)16-17-21(24)4)27(34)31-22-12-9-8-10-13-22/h16-19,22-23,25-26H,8-15H2,1-7H3,(H,31,34)(H,32,36)
• InChIKey: CLANDYYGGOGWAK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040708) is tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1ccc(C)c(C(C(=O)NC2CCCCC2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CCC2)c1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CLANDYYGGOGWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O4/c1-19(2)25(32-29(36)37-30(5,6)7)28(35)33(23-14-11-15-23)26(24-18-20(3)16-17-21(24)4)27(34)31-22-12-9-8-10-13-22/h16-19,22-23,25-26H,8-15H2,1-7H3,(H,31,34)(H,32,36).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 513.72 g/mol, XLogP of 5.72, 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-[cyclobutyl-[2-(cyclohexylamino)-1-(2,5-dimethylphenyl)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).