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

C31H37N3O5S — CID 18027721

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

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 18027721) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18027721
• Molecular Formula: C31H37N3O5S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.25
• IUPAC Name: tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1
• InChI: InChI=1S/C31H37N3O5S/c1-6-18-34(29(37)26(17-19-40-5)33-30(38)39-31(2,3)4)27(22-12-15-25(35)16-13-22)28(36)32-24-14-11-21-9-7-8-10-23(21)20-24/h6-16,20,26-27,35H,1,17-19H2,2-5H3,(H,32,36)(H,33,38)
• InChIKey: AYAIEJBDORUHNO-UHFFFAOYSA-N
• XLogP: 5.89
• 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	563.72
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 18027721) is tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is C=CCN(C(=O)C(CCSC)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1.

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

The InChIKey is AYAIEJBDORUHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-6-18-34(29(37)26(17-19-40-5)33-30(38)39-31(2,3)4)27(22-12-15-25(35)16-13-22)28(36)32-24-14-11-21-9-7-8-10-23(21)20-24/h6-16,20,26-27,35H,1,17-19H2,2-5H3,(H,32,36)(H,33,38).

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

tert-butyl N-[1-[[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 563.72 g/mol, XLogP of 5.89, 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-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18027721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).