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

C31H36N4O4 — CID 18038791

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

tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18038791) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(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-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 18038791
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1
• InChI: InChI=1S/C31H36N4O4/c1-20(2)26(34-30(38)39-31(4,5)6)29(37)35(17-16-32)27(24-13-9-10-21(3)18-24)28(36)33-25-15-14-22-11-7-8-12-23(22)19-25/h7-15,18-20,26-27H,17H2,1-6H3,(H,33,36)(H,34,38)
• InChIKey: SSSVEFQXMKRCRD-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(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-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 18038791) is tert-butyl N-[1-[cyanomethyl-[1-(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-(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-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(CC#N)C(=O)C(NC(=O)OC(C)(C)C)C(C)C)c1.

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

The InChIKey is SSSVEFQXMKRCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-20(2)26(34-30(38)39-31(4,5)6)29(37)35(17-16-32)27(24-13-9-10-21(3)18-24)28(36)33-25-15-14-22-11-7-8-12-23(22)19-25/h7-15,18-20,26-27H,17H2,1-6H3,(H,33,36)(H,34,38).

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

tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 528.65 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[1-(3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18038791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).