tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C30H38N4O5 — CID 18044584

About tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18044584) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18044584
• Molecular Formula: C30H38N4O5
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.28
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C30H38N4O5/c1-8-21-10-9-11-22(19-21)26(27(35)32-23-12-14-24(38-7)15-13-23)34(17-16-31)28(36)25(18-20(2)3)33-29(37)39-30(4,5)6/h8-15,19-20,25-26H,1,17-18H2,2-7H3,(H,32,35)(H,33,37)
• InChIKey: AZWSOBWKGHVEQV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
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-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18044584) is tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc(OC)cc2)N(CC#N)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is AZWSOBWKGHVEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-8-21-10-9-11-22(19-21)26(27(35)32-23-12-14-24(38-7)15-13-23)34(17-16-31)28(36)25(18-20(2)3)33-29(37)39-30(4,5)6/h8-15,19-20,25-26H,1,17-18H2,2-7H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 534.66 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[1-(3-ethenylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18044584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).