tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C38H43N3O4 — CID 18215243

About tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 18215243) has the molecular formula C38H43N3O4 and a molecular weight of 605.78 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 18215243
• Molecular Formula: C38H43N3O4
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.33
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CCC2)c(C)c1
• InChI: InChI=1S/C38H43N3O4/c1-25-18-21-32(26(2)22-25)34(35(42)39-30-20-19-28-14-9-10-15-29(28)24-30)41(31-16-11-17-31)36(43)33(23-27-12-7-6-8-13-27)40-37(44)45-38(3,4)5/h6-10,12-15,18-22,24,31,33-34H,11,16-17,23H2,1-5H3,(H,39,42)(H,40,44)
• InChIKey: BWOSYYCPOQMCBJ-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	7.65
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-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 18215243) is tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C2CCC2)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is BWOSYYCPOQMCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O4/c1-25-18-21-32(26(2)22-25)34(35(42)39-30-20-19-28-14-9-10-15-29(28)24-30)41(31-16-11-17-31)36(43)33(23-27-12-7-6-8-13-27)40-37(44)45-38(3,4)5/h6-10,12-15,18-22,24,31,33-34H,11,16-17,23H2,1-5H3,(H,39,42)(H,40,44).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 605.78 g/mol, XLogP of 7.65, 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-[cyclobutyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 18215243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).