tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate

C31H37N3O4S — CID 18027631

About tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate (PubChem CID 18027631) has the molecular formula C31H37N3O4S and a molecular weight of 547.72 g/mol. Its IUPAC name is tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027631
• Molecular Formula: C31H37N3O4S
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.25
• IUPAC Name: tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1
• InChI: InChI=1S/C31H37N3O4S/c1-6-19-34(29(36)26(18-20-39-5)33-30(37)38-31(2,3)4)27(23-13-8-7-9-14-23)28(35)32-25-17-16-22-12-10-11-15-24(22)21-25/h6-17,21,26-27H,1,18-20H2,2-5H3,(H,32,35)(H,33,37)
• InChIKey: WPAAIQUEXMUXDF-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate (CID 18027631) is tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1.

What is the InChIKey of tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate?

The InChIKey is WPAAIQUEXMUXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4S/c1-6-19-34(29(36)26(18-20-39-5)33-30(37)38-31(2,3)4)27(23-13-8-7-9-14-23)28(35)32-25-17-16-22-12-10-11-15-24(22)21-25/h6-17,21,26-27H,1,18-20H2,2-5H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate has a molecular weight of 547.72 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-methylsulfanyl-1-[[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]-prop-2-enylamino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).