tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C27H41N5O5 — CID 18061782

About tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061782) has the molecular formula C27H41N5O5 and a molecular weight of 515.66 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061782
• Molecular Formula: C27H41N5O5
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.31
• IUPAC Name: tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCNC(=O)C(c1c(C)cccc1C)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H41N5O5/c1-7-8-9-16-30-24(34)23(22-18(2)11-10-12-19(22)3)32(17-15-28)25(35)20(13-14-21(29)33)31-26(36)37-27(4,5)6/h10-12,20,23H,7-9,13-14,16-17H2,1-6H3,(H2,29,33)(H,30,34)(H,31,36)
• InChIKey: HRMFEDPMXRLBFI-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061782) is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCCCNC(=O)C(c1c(C)cccc1C)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is HRMFEDPMXRLBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O5/c1-7-8-9-16-30-24(34)23(22-18(2)11-10-12-19(22)3)32(17-15-28)25(35)20(13-14-21(29)33)31-26(36)37-27(4,5)6/h10-12,20,23H,7-9,13-14,16-17H2,1-6H3,(H2,29,33)(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 515.66 g/mol, XLogP of 3.16, 13 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-[1-(2,6-dimethylphenyl)-2-oxo-2-(pentylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).