tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C31H39N3O5S — CID 18028501

About tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18028501) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18028501
• Molecular Formula: C31H39N3O5S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.26
• IUPAC Name: tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O
• InChI: InChI=1S/C31H39N3O5S/c1-6-18-34(29(37)25(17-19-40-5)33-30(38)39-31(2,3)4)27(24-13-9-10-14-26(24)35)28(36)32-23-16-15-21-11-7-8-12-22(21)20-23/h7-16,20,25,27,35H,6,17-19H2,1-5H3,(H,32,36)(H,33,38)
• InChIKey: KEASZTMCJZVJQK-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18028501) is tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CCCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O.

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

The InChIKey is KEASZTMCJZVJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-6-18-34(29(37)25(17-19-40-5)33-30(38)39-31(2,3)4)27(24-13-9-10-14-26(24)35)28(36)32-23-16-15-21-11-7-8-12-22(21)20-23/h7-16,20,25,27,35H,6,17-19H2,1-5H3,(H,32,36)(H,33,38).

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

tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 565.74 g/mol, XLogP of 6.11, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18028501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).