tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C29H37N5O5 — CID 18050298

About tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050298) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050298
• Molecular Formula: C29H37N5O5
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.28
• IUPAC Name: tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C29H37N5O5/c1-7-20-11-13-21(14-12-20)25(26(36)33-24-18(2)9-8-10-19(24)3)34(16-15-30)27(37)22(17-23(31)35)32-28(38)39-29(4,5)6/h8-14,22,25H,7,16-17H2,1-6H3,(H2,31,35)(H,32,38)(H,33,36)
• InChIKey: QZNZXBRTRVHJCV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.67
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-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18050298) is tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCc1ccc(C(C(=O)Nc2c(C)cccc2C)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is QZNZXBRTRVHJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-7-20-11-13-21(14-12-20)25(26(36)33-24-18(2)9-8-10-19(24)3)34(16-15-30)27(37)22(17-23(31)35)32-28(38)39-29(4,5)6/h8-14,22,25H,7,16-17H2,1-6H3,(H2,31,35)(H,32,38)(H,33,36).

What are the key properties of tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 535.65 g/mol, XLogP of 3.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[cyanomethyl-[2-(2,6-dimethylanilino)-1-(4-ethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).