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

C31H36N4O5 — CID 18039016

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

tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18039016) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18039016
• Molecular Formula: C31H36N4O5
• Molecular Weight: 544.65 g/mol
• Exact Mass: 544.27
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cc(C(C(=O)Nc2ccc3ccccc3c2)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)ccc1O
• InChI: InChI=1S/C31H36N4O5/c1-19(2)26(34-30(39)40-31(4,5)6)29(38)35(16-15-32)27(23-12-14-25(36)20(3)17-23)28(37)33-24-13-11-21-9-7-8-10-22(21)18-24/h7-14,17-19,26-27,36H,16H2,1-6H3,(H,33,37)(H,34,39)
• InChIKey: PVYAOWFFBYYODO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.65
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18039016) is tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cc(C(C(=O)Nc2ccc3ccccc3c2)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)ccc1O.

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

The InChIKey is PVYAOWFFBYYODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-19(2)26(34-30(39)40-31(4,5)6)29(38)35(16-15-32)27(23-12-14-25(36)20(3)17-23)28(37)33-24-13-11-21-9-7-8-10-22(21)18-24/h7-14,17-19,26-27,36H,16H2,1-6H3,(H,33,37)(H,34,39).

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

tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 544.65 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18039016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).