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

C34H43N3O4 — CID 18040666

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

tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18040666) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18040666
• Molecular Formula: C34H43N3O4
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.33
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CCC2)c1C
• InChI: InChI=1S/C34H43N3O4/c1-21(2)29(36-33(40)41-34(5,6)7)32(39)37(27-15-11-16-27)30(28-17-10-12-22(3)23(28)4)31(38)35-26-19-18-24-13-8-9-14-25(24)20-26/h8-10,12-14,17-21,27,29-30H,11,15-16H2,1-7H3,(H,35,38)(H,36,40)
• InChIKey: VOYAHLCZOYWHJE-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18040666) is tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C2CCC2)c1C.

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

The InChIKey is VOYAHLCZOYWHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-21(2)29(36-33(40)41-34(5,6)7)32(39)37(27-15-11-16-27)30(28-17-10-12-22(3)23(28)4)31(38)35-26-19-18-24-13-8-9-14-25(24)20-26/h8-10,12-14,17-21,27,29-30H,11,15-16H2,1-7H3,(H,35,38)(H,36,40).

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

tert-butyl N-[1-[cyclobutyl-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 557.74 g/mol, XLogP of 7.07, 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-[1-(2,3-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18040666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).