tert-butyl 2-[2-[[[5-[[2-[(2S)-2-cyanopyrrolidin-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 70895327

About tert-butyl 2-[2-[[[5-[[2-[(2S)-2-cyanopyrrolidin-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-[(2S)-2-cyanopyrrolidin-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 70895327) has the molecular formula C32H48N8O6 and a molecular weight of 640.79 g/mol. Its IUPAC name is tert-butyl 2-[2-[[[5-[[2-[(2S)-2-cyanopyrrolidin-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-[(2S)-2-cyanopyrrolidin-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: 70895327
• Molecular Formula: C32H48N8O6
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.37
• IUPAC Name: tert-butyl 2-[2-[[[5-[[2-[(2S)-2-cyanopyrrolidin-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: CC(C)(C)OC(=O)Cn1ccnc1CN(CCCCC(=O)NCC(=O)N1CCC[C@H]1C#N)Cc1nccn1CC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H48N8O6/c1-31(2,3)45-29(43)22-38-16-12-34-25(38)20-37(21-26-35-13-17-39(26)23-30(44)46-32(4,5)6)14-8-7-11-27(41)36-19-28(42)40-15-9-10-24(40)18-33/h12-13,16-17,24H,7-11,14-15,19-23H2,1-6H3,(H,36,41)/t24-/m0/s1
• InChIKey: DPZYXFCKBGTFGK-DEOSSOPVSA-N
• XLogP: 2.57
• TPSA: 164.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	2.57
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-[[[5-[[2-[(2S)-2-cyanopyrrolidin-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-[(2S)-2-cyanopyrrolidin-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 70895327) is tert-butyl 2-[2-[[[5-[[2-[(2S)-2-cyanopyrrolidin-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-[(2S)-2-cyanopyrrolidin-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-[(2S)-2-cyanopyrrolidin-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 CC(C)(C)OC(=O)Cn1ccnc1CN(CCCCC(=O)NCC(=O)N1CCC[C@H]1C#N)Cc1nccn1CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[[[5-[[2-[(2S)-2-cyanopyrrolidin-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 DPZYXFCKBGTFGK-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H48N8O6/c1-31(2,3)45-29(43)22-38-16-12-34-25(38)20-37(21-26-35-13-17-39(26)23-30(44)46-32(4,5)6)14-8-7-11-27(41)36-19-28(42)40-15-9-10-24(40)18-33/h12-13,16-17,24H,7-11,14-15,19-23H2,1-6H3,(H,36,41)/t24-/m0/s1.

What are the key properties of tert-butyl 2-[2-[[[5-[[2-[(2S)-2-cyanopyrrolidin-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-[(2S)-2-cyanopyrrolidin-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 2.57, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[[[5-[[2-[(2S)-2-cyanopyrrolidin-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 70895327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).