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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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

C122H160F12N16O24 — CID 160624011

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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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

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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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 (PubChem CID 160624011) has the molecular formula C122H160F12N16O24 and a molecular weight of 2462.69 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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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.

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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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
• PubChem CID: 160624011
• Molecular Formula: C122H160F12N16O24
• Molecular Weight: 2462.69 g/mol
• Exact Mass: 2461.16
• 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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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
• SMILES: CC(C)(C)OC(=O)N=C(CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)NC(=O)OC(C)(C)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]3CCNC3)ncn2)c1O[C@@H]1CCNC1
• InChI: InChI=1S/C76H104F6N8O18.C46H56F6N8O6/c1-69(2,3)103-63(95)85-59(86-64(96)104-70(4,5)6)27-23-19-21-25-51(91)37-45-33-49(75(77,78)79)35-47(61(45)101-53-29-31-89(42-53)67(99)107-73(13,14)15)39-57(93)55-41-56(84-44-83-55)58(94)40-48-36-50(76(80,81)82)34-46(62(48)102-54-30-32-90(43-54)68(100)108-74(16,17)18)38-52(92)26-22-20-24-28-60(87-65(97)105-71(7,8)9)88-66(98)106-72(10,11)12;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/h33-36,41,44,53-54H,19-32,37-40,42-43H2,1-18H3,(H,85,86,95,96)(H,87,88,97,98);15-18,23,26,35-36,57-58H,1-14,19-22,24-25H2,(H3,53,54)(H3,55,56)/t53-,54-;35-,36-/m11/s1
• InChIKey: RHBGWMKKBYSNLX-PHIXWLEGSA-N
• XLogP: 22.82
• TPSA: 561.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 32
• Rotatable Bonds: 52
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2462.69
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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?

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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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 (CID 160624011) 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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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.

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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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?

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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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 is CC(C)(C)OC(=O)N=C(CCCCCC(=O)Cc1cc(C(F)(F)F)cc(CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(CC(=O)CCCCCC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)c1O[C@@H]1CCN(C(=O)OC(C)(C)C)C1)NC(=O)OC(C)(C)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]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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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?

The InChIKey is RHBGWMKKBYSNLX-PHIXWLEGSA-N. The full InChI is InChI=1S/C76H104F6N8O18.C46H56F6N8O6/c1-69(2,3)103-63(95)85-59(86-64(96)104-70(4,5)6)27-23-19-21-25-51(91)37-45-33-49(75(77,78)79)35-47(61(45)101-53-29-31-89(42-53)67(99)107-73(13,14)15)39-57(93)55-41-56(84-44-83-55)58(94)40-48-36-50(76(80,81)82)34-46(62(48)102-54-30-32-90(43-54)68(100)108-74(16,17)18)38-52(92)26-22-20-24-28-60(87-65(97)105-71(7,8)9)88-66(98)106-72(10,11)12;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/h33-36,41,44,53-54H,19-32,37-40,42-43H2,1-18H3,(H,85,86,95,96)(H,87,88,97,98);15-18,23,26,35-36,57-58H,1-14,19-22,24-25H2,(H3,53,54)(H3,55,56)/t53-,54-;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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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?

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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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 has a molecular weight of 2462.69 g/mol, XLogP of 22.82, 52 rotatable bonds, 8 hydrogen bond donors, and 32 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-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-2-oxooctyl]-6-[2-[6-[2-[3-[8-[(2-methylpropan-2-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylimino]-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 is sourced from PubChem (CID 160624011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).