tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C33H41N3O4 — CID 18046156

About tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046156) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18046156
• Molecular Formula: C33H41N3O4
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.31
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1
• InChI: InChI=1S/C33H41N3O4/c1-22(2)20-28(35-32(39)40-33(3,4)5)31(38)36(27-16-11-17-27)29(24-13-7-6-8-14-24)30(37)34-26-19-18-23-12-9-10-15-25(23)21-26/h6-10,12-15,18-19,21-22,27-29H,11,16-17,20H2,1-5H3,(H,34,37)(H,35,39)
• InChIKey: BAJOGJYGJBDSQM-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	6.84
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-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046156) is tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is BAJOGJYGJBDSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-22(2)20-28(35-32(39)40-33(3,4)5)31(38)36(27-16-11-17-27)29(24-13-7-6-8-14-24)30(37)34-26-19-18-23-12-9-10-15-25(23)21-26/h6-10,12-15,18-19,21-22,27-29H,11,16-17,20H2,1-5H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 543.71 g/mol, XLogP of 6.84, 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-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).