tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C33H41N3O4S — CID 18029101

About tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18029101) has the molecular formula C33H41N3O4S and a molecular weight of 575.78 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18029101
• Molecular Formula: C33H41N3O4S
• Molecular Weight: 575.78 g/mol
• Exact Mass: 575.28
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1
• InChI: InChI=1S/C33H41N3O4S/c1-22-10-8-13-25(20-22)29(30(37)34-26-17-16-23-11-6-7-12-24(23)21-26)36(27-14-9-15-27)31(38)28(18-19-41-5)35-32(39)40-33(2,3)4/h6-8,10-13,16-17,20-21,27-29H,9,14-15,18-19H2,1-5H3,(H,34,37)(H,35,39)
• InChIKey: UZRCXMJRJSBJGV-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.78
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18029101) is tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCCC(NC(=O)OC(C)(C)C)C(=O)N(C1CCC1)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

The InChIKey is UZRCXMJRJSBJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4S/c1-22-10-8-13-25(20-22)29(30(37)34-26-17-16-23-11-6-7-12-24(23)21-26)36(27-14-9-15-27)31(38)28(18-19-41-5)35-32(39)40-33(2,3)4/h6-8,10-13,16-17,20-21,27-29H,9,14-15,18-19H2,1-5H3,(H,34,37)(H,35,39).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 575.78 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18029101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).