tert-butyl N-[4-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C27H39N5O5 — CID 18050368

About tert-butyl N-[4-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050368) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050368
• Molecular Formula: C27H39N5O5
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: tert-butyl N-[4-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)NC2CCCCC2)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1C
• InChI: InChI=1S/C27H39N5O5/c1-17-11-12-19(15-18(17)2)23(24(34)30-20-9-7-6-8-10-20)32(14-13-28)25(35)21(16-22(29)33)31-26(36)37-27(3,4)5/h11-12,15,20-21,23H,6-10,14,16H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36)
• InChIKey: ZTGKANXXDMXLFV-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	2.91
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-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18050368) is tert-butyl N-[4-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is Cc1ccc(C(C(=O)NC2CCCCC2)N(CC#N)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)cc1C.

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

The InChIKey is ZTGKANXXDMXLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-17-11-12-19(15-18(17)2)23(24(34)30-20-9-7-6-8-10-20)32(14-13-28)25(35)21(16-22(29)33)31-26(36)37-27(3,4)5/h11-12,15,20-21,23H,6-10,14,16H2,1-5H3,(H2,29,33)(H,30,34)(H,31,36).

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

tert-butyl N-[4-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 2.91, 9 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-(cyclohexylamino)-1-(3,4-dimethylphenyl)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).