tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C30H34N4O4 — CID 18010441

About tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18010441) has the molecular formula C30H34N4O4 and a molecular weight of 514.63 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18010441
• Molecular Formula: C30H34N4O4
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.26
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)c(C)c1
• InChI: InChI=1S/C30H34N4O4/c1-19-11-14-25(20(2)17-19)26(27(35)33-24-13-12-22-9-7-8-10-23(22)18-24)34(16-15-31)28(36)21(3)32-29(37)38-30(4,5)6/h7-14,17-18,21,26H,16H2,1-6H3,(H,32,37)(H,33,35)
• InChIKey: OMGUXOANIGZUIV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 111.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	5.40
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-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18010441) is tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(CC#N)C(=O)C(C)NC(=O)OC(C)(C)C)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is OMGUXOANIGZUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O4/c1-19-11-14-25(20(2)17-19)26(27(35)33-24-13-12-22-9-7-8-10-23(22)18-24)34(16-15-31)28(36)21(3)32-29(37)38-30(4,5)6/h7-14,17-18,21,26H,16H2,1-6H3,(H,32,37)(H,33,35).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 514.63 g/mol, XLogP of 5.40, 7 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-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18010441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).