tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C32H35N3O4S — CID 18027196

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

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027196) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027196
• Molecular Formula: C32H35N3O4S
• Molecular Weight: 557.72 g/mol
• Exact Mass: 557.23
• IUPAC Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C=C)c1
• InChI: InChI=1S/C32H35N3O4S/c1-7-22-12-11-15-25(20-22)28(29(36)33-26-17-16-23-13-9-10-14-24(23)21-26)35(8-2)30(37)27(18-19-40-6)34-31(38)39-32(3,4)5/h2,7,9-17,20-21,27-28H,1,18-19H2,3-6H3,(H,33,36)(H,34,38)
• InChIKey: JFMBVDIGZVHMFD-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.72
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027196) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C#CN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C=C)c1.

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

The InChIKey is JFMBVDIGZVHMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4S/c1-7-22-12-11-15-25(20-22)28(29(36)33-26-17-16-23-13-9-10-14-24(23)21-26)35(8-2)30(37)27(18-19-40-6)34-31(38)39-32(3,4)5/h2,7,9-17,20-21,27-28H,1,18-19H2,3-6H3,(H,33,36)(H,34,38).

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

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 557.72 g/mol, XLogP of 6.23, 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-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-ethynylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).