tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C28H41N5O5 — CID 18061708

About tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061708) has the molecular formula C28H41N5O5 and a molecular weight of 527.67 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061708
• Molecular Formula: C28H41N5O5
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.31
• IUPAC Name: tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cc(C)cc(C(C(=O)NC2CCCCC2)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C28H41N5O5/c1-18-15-19(2)17-20(16-18)24(25(35)31-21-9-7-6-8-10-21)33(14-13-29)26(36)22(11-12-23(30)34)32-27(37)38-28(3,4)5/h15-17,21-22,24H,6-12,14H2,1-5H3,(H2,30,34)(H,31,35)(H,32,37)
• InChIKey: KDCGKHXIPIATQS-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	3.30
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-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061708) is tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cc(C)cc(C(C(=O)NC2CCCCC2)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1.

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

The InChIKey is KDCGKHXIPIATQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O5/c1-18-15-19(2)17-20(16-18)24(25(35)31-21-9-7-6-8-10-21)33(14-13-29)26(36)22(11-12-23(30)34)32-27(37)38-28(3,4)5/h15-17,21-22,24H,6-12,14H2,1-5H3,(H2,30,34)(H,31,35)(H,32,37).

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

tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 527.67 g/mol, XLogP of 3.30, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[cyanomethyl-[2-(cyclohexylamino)-1-(3,5-dimethylphenyl)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).