tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C30H40N4O5 — CID 18021889

About tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18021889) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18021889
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C
• InChI: InChI=1S/C30H40N4O5/c1-9-19(2)25(33-29(37)39-30(5,6)7)28(36)34(18-17-31)26(24-20(3)11-10-12-21(24)4)27(35)32-22-13-15-23(38-8)16-14-22/h10-16,19,25-26H,9,18H2,1-8H3,(H,32,35)(H,33,37)
• InChIKey: XOBPQQRRXJSTBE-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 120.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	5.28
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-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18021889) is tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(NC(=O)OC(C)(C)C)C(=O)N(CC#N)C(C(=O)Nc1ccc(OC)cc1)c1c(C)cccc1C.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is XOBPQQRRXJSTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O5/c1-9-19(2)25(33-29(37)39-30(5,6)7)28(36)34(18-17-31)26(24-20(3)11-10-12-21(24)4)27(35)32-22-13-15-23(38-8)16-14-22/h10-16,19,25-26H,9,18H2,1-8H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 536.67 g/mol, XLogP of 5.28, 10 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-(2,6-dimethylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18021889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).