4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C106H141F12N27O22 — CID 91068224

About 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 91068224) has the molecular formula C106H141F12N27O22 and a molecular weight of 2373.44 g/mol. Its IUPAC name is 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• PubChem CID: 91068224
• Molecular Formula: C106H141F12N27O22
• Molecular Weight: 2373.44 g/mol
• Exact Mass: 2372.06
• IUPAC Name: 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
• SMILES: C/C(=N\CCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(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.NC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1
• InChI: InChI=1S/C66H91F6N13O16.C40H50F6N14O6/c1-37(77-55(90)97-60(2,3)4)73-25-19-17-21-48(86)78-42-29-38(65(67,68)69)31-44(50(42)95-40-23-27-84(34-40)58(93)100-63(11,12)13)80-52(88)46-33-47(76-36-75-46)53(89)81-45-32-39(66(70,71)72)30-43(51(45)96-41-24-28-85(35-41)59(94)101-64(14,15)16)79-49(87)22-18-20-26-74-54(82-56(91)98-61(5,6)7)83-57(92)99-62(8,9)10;41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50/h29-33,36,40-41H,17-28,34-35H2,1-16H3,(H,78,86)(H,79,87)(H,80,88)(H,81,89)(H,73,77,90)(H2,74,82,83,91,92);13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t40-,41-;23-,24-/m11/s1
• InChIKey: UMOYXAUKFKDXHH-ACMPGJJMSA-N
• XLogP: 15.63
• TPSA: 672.93 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 40
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2373.44
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	17
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 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The IUPAC name of 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 91068224) is 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

What is the SMILES notation for 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The canonical SMILES for 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is C/C(=N\CCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(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.NC(N)=NCCCCC(=O)Nc1cc(C(F)(F)F)cc(NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3O[C@@H]3CCNC3)ncn2)c1O[C@@H]1CCNC1.

What is the InChIKey of 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

The InChIKey is UMOYXAUKFKDXHH-ACMPGJJMSA-N. The full InChI is InChI=1S/C66H91F6N13O16.C40H50F6N14O6/c1-37(77-55(90)97-60(2,3)4)73-25-19-17-21-48(86)78-42-29-38(65(67,68)69)31-44(50(42)95-40-23-27-84(34-40)58(93)100-63(11,12)13)80-52(88)46-33-47(76-36-75-46)53(89)81-45-32-39(66(70,71)72)30-43(51(45)96-41-24-28-85(35-41)59(94)101-64(14,15)16)79-49(87)22-18-20-26-74-54(82-56(91)98-61(5,6)7)83-57(92)99-62(8,9)10;41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50/h29-33,36,40-41H,17-28,34-35H2,1-16H3,(H,78,86)(H,79,87)(H,80,88)(H,81,89)(H,73,77,90)(H2,74,82,83,91,92);13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t40-,41-;23-,24-/m11/s1.

What are the key properties of 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?

4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 2373.44 g/mol, XLogP of 15.63, 40 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;tert-butyl (3R)-3-[2-[[6-[[3-[5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 91068224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).