tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

C36H56N8O8 — CID 143038657

About tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 143038657) has the molecular formula C36H56N8O8 and a molecular weight of 728.89 g/mol. Its IUPAC name is tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 143038657
• Molecular Formula: C36H56N8O8
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.42
• IUPAC Name: tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
• SMILES: CCOC(=O)Cn1c(C)cnc(NCC2CCC(CCCCCOC(=O)Cn3c(C)cnc(NCC4CCCN4C(=O)OC(C)(C)C)c3=O)N2)c1=O
• InChI: InChI=1S/C36H56N8O8/c1-7-50-29(45)22-43-24(2)18-37-31(33(43)47)39-20-27-15-14-26(41-27)12-9-8-10-17-51-30(46)23-44-25(3)19-38-32(34(44)48)40-21-28-13-11-16-42(28)35(49)52-36(4,5)6/h18-19,26-28,41H,7-17,20-23H2,1-6H3,(H,37,39)(H,38,40)
• InChIKey: VJGLNNJZNVVLAD-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 188.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 143038657) is tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is CCOC(=O)Cn1c(C)cnc(NCC2CCC(CCCCCOC(=O)Cn3c(C)cnc(NCC4CCCN4C(=O)OC(C)(C)C)c3=O)N2)c1=O.

What is the InChIKey of tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

The InChIKey is VJGLNNJZNVVLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N8O8/c1-7-50-29(45)22-43-24(2)18-37-31(33(43)47)39-20-27-15-14-26(41-27)12-9-8-10-17-51-30(46)23-44-25(3)19-38-32(34(44)48)40-21-28-13-11-16-42(28)35(49)52-36(4,5)6/h18-19,26-28,41H,7-17,20-23H2,1-6H3,(H,37,39)(H,38,40).

What are the key properties of tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 728.89 g/mol, XLogP of 3.13, 17 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[[4-[2-[5-[5-[[[4-(2-ethoxy-2-oxoethyl)-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidin-2-yl]pentoxy]-2-oxoethyl]-5-methyl-3-oxopyrazin-2-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 143038657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).