ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate

C43H55N15O10 — CID 176895871

About ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate

ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate (PubChem CID 176895871) has the molecular formula C43H55N15O10 and a molecular weight of 942.01 g/mol. Its IUPAC name is ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate
• PubChem CID: 176895871
• Molecular Formula: C43H55N15O10
• Molecular Weight: 942.01 g/mol
• Exact Mass: 941.43
• IUPAC Name: ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate
• SMILES: CCOC(=O)c1nc(NC(=O)CC2(CC(=O)Nc3cc(NC(=O)c4nc(NC(=O)CCC(=O)Nc5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)CN(C(=O)OC(C)(C)C)C2)cn1C
• InChI: InChI=1S/C43H55N15O10/c1-10-67-40(65)37-50-28(22-57(37)9)48-33(61)17-43(23-58(24-43)41(66)68-42(2,3)4)18-34(62)52-30-16-26(20-55(30)7)46-39(64)36-49-27(21-56(36)8)47-31(59)11-12-32(60)51-29-15-25(19-54(29)6)45-38(63)35-44-13-14-53(35)5/h13-16,19-22H,10-12,17-18,23-24H2,1-9H3,(H,45,63)(H,46,64)(H,47,59)(H,48,61)(H,51,60)(H,52,62)
• InChIKey: ALGDUNYLIUNBBL-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 293.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.01
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate?

The IUPAC name of ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate (CID 176895871) is ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate.

What is the SMILES notation for ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate?

The canonical SMILES for ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)CC2(CC(=O)Nc3cc(NC(=O)c4nc(NC(=O)CCC(=O)Nc5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)CN(C(=O)OC(C)(C)C)C2)cn1C.

What is the InChIKey of ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate?

The InChIKey is ALGDUNYLIUNBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55N15O10/c1-10-67-40(65)37-50-28(22-57(37)9)48-33(61)17-43(23-58(24-43)41(66)68-42(2,3)4)18-34(62)52-30-16-26(20-55(30)7)46-39(64)36-49-27(21-56(36)8)47-31(59)11-12-32(60)51-29-15-25(19-54(29)6)45-38(63)35-44-13-14-53(35)5/h13-16,19-22H,10-12,17-18,23-24H2,1-9H3,(H,45,63)(H,46,64)(H,47,59)(H,48,61)(H,51,60)(H,52,62).

What are the key properties of ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate?

ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate has a molecular weight of 942.01 g/mol, XLogP of 3.20, 17 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-methyl-4-[[2-[3-[2-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-oxoethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetyl]amino]imidazole-2-carboxylate is sourced from PubChem (CID 176895871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).