tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane

C35H56N8O6 — CID 143965787

About tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane

tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane (PubChem CID 143965787) has the molecular formula C35H56N8O6 and a molecular weight of 684.88 g/mol. Its IUPAC name is tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane
• PubChem CID: 143965787
• Molecular Formula: C35H56N8O6
• Molecular Weight: 684.88 g/mol
• Exact Mass: 684.43
• IUPAC Name: tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane
• SMILES: CC.CC(C)(C)OC(=O)Cn1ccnc1CN(CCCCCC(=O)NCC(=O)N1CCCC1C#N)Cc1nccn1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H50N8O6.C2H6/c1-32(2,3)46-30(44)23-39-17-13-35-26(39)21-38(22-27-36-14-18-40(27)24-31(45)47-33(4,5)6)15-9-7-8-12-28(42)37-20-29(43)41-16-10-11-25(41)19-34;1-2/h13-14,17-18,25H,7-12,15-16,20-24H2,1-6H3,(H,37,42);1-2H3
• InChIKey: DWRCZDILEBALPI-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 164.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.88
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane?

The IUPAC name of tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane (CID 143965787) is tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane.

What is the SMILES notation for tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane?

The canonical SMILES for tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane is CC.CC(C)(C)OC(=O)Cn1ccnc1CN(CCCCCC(=O)NCC(=O)N1CCCC1C#N)Cc1nccn1CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane?

The InChIKey is DWRCZDILEBALPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N8O6.C2H6/c1-32(2,3)46-30(44)23-39-17-13-35-26(39)21-38(22-27-36-14-18-40(27)24-31(45)47-33(4,5)6)15-9-7-8-12-28(42)37-20-29(43)41-16-10-11-25(41)19-34;1-2/h13-14,17-18,25H,7-12,15-16,20-24H2,1-6H3,(H,37,42);1-2H3.

What are the key properties of tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane?

tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane has a molecular weight of 684.88 g/mol, XLogP of 3.98, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[[6-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-6-oxohexyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate;ethane is sourced from PubChem (CID 143965787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).