tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate

C32H48N8O6 — CID 59282691

About tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate

tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate (PubChem CID 59282691) has the molecular formula C32H48N8O6 and a molecular weight of 640.79 g/mol. Its IUPAC name is tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate
• PubChem CID: 59282691
• Molecular Formula: C32H48N8O6
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.37
• IUPAC Name: tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate
• SMILES: [C-]#[N+][C@@H]1CCCN1C(=O)CNC(=O)CCCCN(Cc1nccn1CC(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H48N8O6/c1-31(2,3)45-29(43)22-38-17-13-34-25(38)20-37(21-26-35-14-18-39(26)23-30(44)46-32(4,5)6)15-9-8-12-27(41)36-19-28(42)40-16-10-11-24(40)33-7/h13-14,17-18,24H,8-12,15-16,19-23H2,1-6H3,(H,36,41)/t24-/m0/s1
• InChIKey: GSHULKBBWKVGDZ-DEOSSOPVSA-N
• XLogP: 2.92
• TPSA: 145.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate?

The IUPAC name of tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate (CID 59282691) is tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate is [C-]#[N+][C@@H]1CCCN1C(=O)CNC(=O)CCCCN(Cc1nccn1CC(=O)OC(C)(C)C)Cc1nccn1CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate?

The InChIKey is GSHULKBBWKVGDZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H48N8O6/c1-31(2,3)45-29(43)22-38-17-13-34-25(38)20-37(21-26-35-14-18-39(26)23-30(44)46-32(4,5)6)15-9-8-12-27(41)36-19-28(42)40-16-10-11-24(40)33-7/h13-14,17-18,24H,8-12,15-16,19-23H2,1-6H3,(H,36,41)/t24-/m0/s1.

What are the key properties of tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate?

tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate has a molecular weight of 640.79 g/mol, XLogP of 2.92, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[[5-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]amino]-5-oxopentyl]-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]imidazol-2-yl]methyl]amino]methyl]imidazol-1-yl]acetate is sourced from PubChem (CID 59282691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).