8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane

C103H132F12N16O16 — CID 160836410

About 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane

8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane (PubChem CID 160836410) has the molecular formula C103H132F12N16O16 and a molecular weight of 2078.26 g/mol. Its IUPAC name is 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane
• PubChem CID: 160836410
• Molecular Formula: C103H132F12N16O16
• Molecular Weight: 2078.26 g/mol
• Exact Mass: 2076.98
• IUPAC Name: 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane
• SMILES: C.[H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(N)=N/[H])c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.[H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(N)=N/[H])c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1
• InChI: InChI=1S/C56H72F6N8O10.C46H56F6N8O6.CH4/c1-53(2,3)79-51(75)69-19-17-41(30-69)77-49-33(25-39(71)13-9-7-11-15-47(63)64)21-37(55(57,58)59)23-35(49)27-45(73)43-29-44(68-32-67-43)46(74)28-36-24-38(56(60,61)62)22-34(26-40(72)14-10-8-12-16-48(65)66)50(36)78-42-18-20-70(31-42)52(76)80-54(4,5)6;47-45(48,49)31-15-27(19-33(61)7-3-1-5-9-41(53)54)43(65-35-11-13-57-24-35)29(17-31)21-39(63)37-23-38(60-26-59-37)40(64)22-30-18-32(46(50,51)52)16-28(44(30)66-36-12-14-58-25-36)20-34(62)8-4-2-6-10-42(55)56;/h21-24,29,32,41-42H,7-20,25-28,30-31H2,1-6H3,(H3,63,64)(H3,65,66);15-18,23,26,35-36,57-58H,1-14,19-22,24-25H2,(H3,53,54)(H3,55,56);1H4/t41-,42-;35-,36-;/m11./s1
• InChIKey: SHLRXCUTGJKSBK-GKBIWIACSA-N
• XLogP: 17.62
• TPSA: 507.66 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 52
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2078.26
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane?

The IUPAC name of 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane (CID 160836410) is 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane.

What is the SMILES notation for 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane?

The canonical SMILES for 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane is C.[H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(N)=N/[H])c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1.[H]/N=C(\N)CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCC/C(N)=N/[H])c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1.

What is the InChIKey of 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane?

The InChIKey is SHLRXCUTGJKSBK-GKBIWIACSA-N. The full InChI is InChI=1S/C56H72F6N8O10.C46H56F6N8O6.CH4/c1-53(2,3)79-51(75)69-19-17-41(30-69)77-49-33(25-39(71)13-9-7-11-15-47(63)64)21-37(55(57,58)59)23-35(49)27-45(73)43-29-44(68-32-67-43)46(74)28-36-24-38(56(60,61)62)22-34(26-40(72)14-10-8-12-16-48(65)66)50(36)78-42-18-20-70(31-42)52(76)80-54(4,5)6;47-45(48,49)31-15-27(19-33(61)7-3-1-5-9-41(53)54)43(65-35-11-13-57-24-35)29(17-31)21-39(63)37-23-38(60-26-59-37)40(64)22-30-18-32(46(50,51)52)16-28(44(30)66-36-12-14-58-25-36)20-34(62)8-4-2-6-10-42(55)56;/h21-24,29,32,41-42H,7-20,25-28,30-31H2,1-6H3,(H3,63,64)(H3,65,66);15-18,23,26,35-36,57-58H,1-14,19-22,24-25H2,(H3,53,54)(H3,55,56);1H4/t41-,42-;35-,36-;/m11./s1.

What are the key properties of 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane?

8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane has a molecular weight of 2078.26 g/mol, XLogP of 17.62, 52 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-7-oxooctanimidamide;tert-butyl (3R)-3-[2-(8-amino-8-imino-2-oxooctyl)-6-[2-[6-[2-[3-(8-amino-8-imino-2-oxooctyl)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]acetyl]pyrimidin-4-yl]-2-oxoethyl]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 160836410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).