tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

C50H66F6N14O10 — CID 59293626

IUPACtert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1
InChIInChI=1S/C50H66F6N14O10/c1-47(2,3)79-45(75)69-17-13-29(24-69)77-39-31(65-37(71)11-7-9-15-61-43(57)58)19-27(49(51,52)53)21-33(39)67-41(73)35-23-36(64-26-63-35)42(74)68-34-22-28(50(54,55)56)20-32(66-38(72)12-8-10-16-62-44(59)60)40(34)78-30-14-18-70(25-30)46(76)80-48(4,5)6/h19-23,26,29-30H,7-18,24-25H2,1-6H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H4,57,58,61)(H4,59,60,62)/t29-,30-/m1/s1
InChIKeyQHHHDAQYRLDAHR-LOYHVIPDSA-N
MW1137.15 g/mol
LogP6.56
Rot. Bonds20

About tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 59293626) has the molecular formula C50H66F6N14O10 and a molecular weight of 1137.15 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID59293626
Molecular FormulaC50H66F6N14O10
Molecular Weight1137.15 g/mol
Exact Mass1136.50
IUPAC Nametert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1
InChIInChI=1S/C50H66F6N14O10/c1-47(2,3)79-45(75)69-17-13-29(24-69)77-39-31(65-37(71)11-7-9-15-61-43(57)58)19-27(49(51,52)53)21-33(39)67-41(73)35-23-36(64-26-63-35)42(74)68-34-22-28(50(54,55)56)20-32(66-38(72)12-8-10-16-62-44(59)60)40(34)78-30-14-18-70(25-30)46(76)80-48(4,5)6/h19-23,26,29-30H,7-18,24-25H2,1-6H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H4,57,58,61)(H4,59,60,62)/t29-,30-/m1/s1
InChIKeyQHHHDAQYRLDAHR-LOYHVIPDSA-N
XLogP6.56
TPSA348.52 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001137.15
LogP ≤ 56.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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'}

Analyze tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

Brilacidin
CID 25023695
Brilacidin Tetrahydrochloride
CID 45275360
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide;hexakis(2,2,2-trifluoroacetic acid)
CID 155566224
4,6-Pyrimidinedicarboxamide, N4,N6-bis[3-[[5-[(aminoiminomethyl)amino]-1-oxopentyl]amino]-2-[(3R)-3-pyrrolidinyloxy]-5-(trifluoromethyl)phenyl]-, hydrochloride (1:4)
CID 129631716
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-piperidin-4-yloxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 25233638
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 25233639
4-N,6-N-bis[2-(2-aminoethoxy)-3-[5-(diaminomethylideneamino)pentanoylamino]-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
CID 44632501
tert-butyl (3R)-3-[2-[[6-[[2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-[5-(phenylmethoxycarbonylamino)pentanoylamino]-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-6-[5-(phenylmethoxycarbonylamino)pentanoylamino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293615
tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293616
tert-butyl (3R)-3-[2-amino-6-[[6-[[3-amino-2-cyclopentyloxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293618
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 59293619
tert-butyl (3R)-3-[2-(5-aminopentanoylamino)-6-[[6-[[3-(5-aminopentanoylamino)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293620

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate (CID 59293626) is tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(NC(=O)CCCCN=C(N)N)cc(C(F)(F)F)cc2NC(=O)c2cc(C(=O)Nc3cc(C(F)(F)F)cc(NC(=O)CCCCN=C(N)N)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is QHHHDAQYRLDAHR-LOYHVIPDSA-N. The full InChI is InChI=1S/C50H66F6N14O10/c1-47(2,3)79-45(75)69-17-13-29(24-69)77-39-31(65-37(71)11-7-9-15-61-43(57)58)19-27(49(51,52)53)21-33(39)67-41(73)35-23-36(64-26-63-35)42(74)68-34-22-28(50(54,55)56)20-32(66-38(72)12-8-10-16-62-44(59)60)40(34)78-30-14-18-70(25-30)46(76)80-48(4,5)6/h19-23,26,29-30H,7-18,24-25H2,1-6H3,(H,65,71)(H,66,72)(H,67,73)(H,68,74)(H4,57,58,61)(H4,59,60,62)/t29-,30-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1137.15 g/mol, XLogP of 6.56, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[5-(diaminomethylideneamino)pentanoylamino]-6-[[6-[[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]carbamoyl]pyrimidine-4-carbonyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59293626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).