methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C43H46F2N10O8 — CID 166774905

About methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 166774905) has the molecular formula C43H46F2N10O8 and a molecular weight of 868.90 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• PubChem CID: 166774905
• Molecular Formula: C43H46F2N10O8
• Molecular Weight: 868.90 g/mol
• Exact Mass: 868.35
• IUPAC Name: methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
• SMILES: COC(=O)N1CCO[C@@H](Cc2c(-c3cnc(NC(=O)CCc4ccn5c(C[C@H]6CN(C(=O)OC)CCO6)c(-c6c(F)cc(NC(C)=O)cc6F)nc5c4)[nH]3)nc3cc(C)ccn23)C1
• InChI: InChI=1S/C43H46F2N10O8/c1-24-7-9-54-33(19-28-22-52(11-13-62-28)42(58)60-3)39(49-35(54)15-24)32-21-46-41(48-32)51-37(57)6-5-26-8-10-55-34(20-29-23-53(12-14-63-29)43(59)61-4)40(50-36(55)16-26)38-30(44)17-27(18-31(38)45)47-25(2)56/h7-10,15-18,21,28-29H,5-6,11-14,19-20,22-23H2,1-4H3,(H,47,56)(H2,46,48,51,57)/t28-,29-/m0/s1
• InChIKey: IGYYIESDKKCRAH-VMPREFPWSA-N
• XLogP: 5.17
• TPSA: 199.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.90
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The IUPAC name of methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 166774905) is methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The canonical SMILES for methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is COC(=O)N1CCO[C@@H](Cc2c(-c3cnc(NC(=O)CCc4ccn5c(C[C@H]6CN(C(=O)OC)CCO6)c(-c6c(F)cc(NC(C)=O)cc6F)nc5c4)[nH]3)nc3cc(C)ccn23)C1.

What is the InChIKey of methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

The InChIKey is IGYYIESDKKCRAH-VMPREFPWSA-N. The full InChI is InChI=1S/C43H46F2N10O8/c1-24-7-9-54-33(19-28-22-52(11-13-62-28)42(58)60-3)39(49-35(54)15-24)32-21-46-41(48-32)51-37(57)6-5-26-8-10-55-34(20-29-23-53(12-14-63-29)43(59)61-4)40(50-36(55)16-26)38-30(44)17-27(18-31(38)45)47-25(2)56/h7-10,15-18,21,28-29H,5-6,11-14,19-20,22-23H2,1-4H3,(H,47,56)(H2,46,48,51,57)/t28-,29-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?

methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 868.90 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[2-[3-[2-(4-acetamido-2,6-difluorophenyl)-3-[[(2S)-4-methoxycarbonylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-7-yl]propanoylamino]-1H-imidazol-5-yl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 166774905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).