tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H34N4O5 — CID 18033255

About tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033255) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18033255
• Molecular Formula: C27H34N4O5
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.25
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)C(c1cccc(C)c1C)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H34N4O5/c1-17-11-9-12-20(19(17)3)23(24(33)29-21-13-8-7-10-18(21)2)31(15-14-28)25(34)22(16-32)30-26(35)36-27(4,5)6/h7-13,22-23,32H,15-16H2,1-6H3,(H,29,33)(H,30,35)
• InChIKey: YVFTUHKPNDWZQL-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 131.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	3.53
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-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033255) is tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1cccc(C)c1C)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is YVFTUHKPNDWZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5/c1-17-11-9-12-20(19(17)3)23(24(33)29-21-13-8-7-10-18(21)2)31(15-14-28)25(34)22(16-32)30-26(35)36-27(4,5)6/h7-13,22-23,32H,15-16H2,1-6H3,(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 494.59 g/mol, XLogP of 3.53, 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-(2,3-dimethylphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).