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

C32H38N4O4 — CID 18021676

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

tert-butyl N-[1-[cyanomethyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021676) has the molecular formula C32H38N4O4 and a molecular weight of 542.68 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18021676
• Molecular Formula: C32H38N4O4
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.29
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1C
• InChI: InChI=1S/C32H38N4O4/c1-7-21(2)27(35-31(39)40-32(4,5)6)30(38)36(19-18-33)28(26-15-11-8-12-22(26)3)29(37)34-25-17-16-23-13-9-10-14-24(23)20-25/h8-17,20-21,27-28H,7,19H2,1-6H3,(H,34,37)(H,35,39)
• InChIKey: QCYTUIDGSLOORO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	6.12
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-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021676) is tert-butyl N-[1-[cyanomethyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1C.

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

The InChIKey is QCYTUIDGSLOORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O4/c1-7-21(2)27(35-31(39)40-32(4,5)6)30(38)36(19-18-33)28(26-15-11-8-12-22(26)3)29(37)34-25-17-16-23-13-9-10-14-24(23)20-25/h8-17,20-21,27-28H,7,19H2,1-6H3,(H,34,37)(H,35,39).

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

tert-butyl N-[1-[cyanomethyl-[1-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 542.68 g/mol, XLogP of 6.12, 9 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-(2-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).