tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C27H34N4O6 — CID 18033214

About tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18033214) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18033214
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cc(C)cc(C)c2)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C27H34N4O6/c1-17-13-18(2)15-19(14-17)23(24(33)29-20-7-9-21(36-6)10-8-20)31(12-11-28)25(34)22(16-32)30-26(35)37-27(3,4)5/h7-10,13-15,22-23,32H,12,16H2,1-6H3,(H,29,33)(H,30,35)
• InChIKey: XSFGWUYRDGXYHO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 140.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18033214) is tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cc(C)cc(C)c2)N(CC#N)C(=O)C(CO)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is XSFGWUYRDGXYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-17-13-18(2)15-19(14-17)23(24(33)29-20-7-9-21(36-6)10-8-20)31(12-11-28)25(34)22(16-32)30-26(35)37-27(3,4)5/h7-10,13-15,22-23,32H,12,16H2,1-6H3,(H,29,33)(H,30,35).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 510.59 g/mol, XLogP of 3.23, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[1-(3,5-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18033214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).