5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid

C133H180ClF15N22O43 — CID 159015158

IUPAC5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(N)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N=C(CCCCCC(=O)O)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N=C(CCCCCC(=O)O)NC(=O)OC(C)(C)C.NCCCCC(=O)O.O=C(O)c1cc(C(=O)O)ncn1.O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C40H46F6N6O8.2C17H30N2O6.C16H18F3N3O7.C16H22F3N3O3.C9H17NO3.C7H2ClF3N2O4.C6H4N2O4.C5H11NO2/c1-37(2,3)59-35(55)51-9-7-25(18-51)57-33-21(11-23(15-27(33)47)39(41,42)43)13-31(53)29-17-30(50-20-49-29)32(54)14-22-12-24(40(44,45)46)16-28(48)34(22)58-26-8-10-52(19-26)36(56)60-38(4,5)6;2*1-16(2,3)24-14(22)18-12(10-8-7-9-11-13(20)21)19-15(23)25-17(4,5)6;1-15(2,3)29-14(23)20-5-4-10(8-20)28-13-11(21(24)25)6-9(16(17,18)19)7-12(13)22(26)27;1-15(2,3)25-14(23)22-5-4-10(8-22)24-13-11(20)6-9(7-12(13)21)16(17,18)19;1-9(2,3)13-8(12)10-5-4-7(11)6-10;8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17;9-5(10)3-1-4(6(11)12)8-2-7-3;6-4-2-1-3-5(7)8/h11-12,15-17,20,25-26H,7-10,13-14,18-19,47-48H2,1-6H3;2*7-11H2,1-6H3,(H,20,21)(H,18,19,22,23);6-7,10H,4-5,8H2,1-3H3;6-7,10H,4-5,8,20-21H2,1-3H3;7,11H,4-6H2,1-3H3;1-2H;1-2H,(H,9,10)(H,11,12);1-4,6H2,(H,7,8)/t25-,26-;;;2*10-;7-;;;/m1..111.../s1
InChIKeyJSZMCHHNHHTUBS-MVZUAPBESA-N
MW3095.44 g/mol
LogP26.47
Rot. Bonds36

About 5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid

5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid (PubChem CID 159015158) has the molecular formula C133H180ClF15N22O43 and a molecular weight of 3095.44 g/mol. Its IUPAC name is 5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid.

Molecular Properties

Compound Name5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid
PubChem CID159015158
Molecular FormulaC133H180ClF15N22O43
Molecular Weight3095.44 g/mol
Exact Mass3093.20
IUPAC Name5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(N)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N=C(CCCCCC(=O)O)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N=C(CCCCCC(=O)O)NC(=O)OC(C)(C)C.NCCCCC(=O)O.O=C(O)c1cc(C(=O)O)ncn1.O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C40H46F6N6O8.2C17H30N2O6.C16H18F3N3O7.C16H22F3N3O3.C9H17NO3.C7H2ClF3N2O4.C6H4N2O4.C5H11NO2/c1-37(2,3)59-35(55)51-9-7-25(18-51)57-33-21(11-23(15-27(33)47)39(41,42)43)13-31(53)29-17-30(50-20-49-29)32(54)14-22-12-24(40(44,45)46)16-28(48)34(22)58-26-8-10-52(19-26)36(56)60-38(4,5)6;2*1-16(2,3)24-14(22)18-12(10-8-7-9-11-13(20)21)19-15(23)25-17(4,5)6;1-15(2,3)29-14(23)20-5-4-10(8-20)28-13-11(21(24)25)6-9(16(17,18)19)7-12(13)22(26)27;1-15(2,3)25-14(23)22-5-4-10(8-22)24-13-11(20)6-9(7-12(13)21)16(17,18)19;1-9(2,3)13-8(12)10-5-4-7(11)6-10;8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17;9-5(10)3-1-4(6(11)12)8-2-7-3;6-4-2-1-3-5(7)8/h11-12,15-17,20,25-26H,7-10,13-14,18-19,47-48H2,1-6H3;2*7-11H2,1-6H3,(H,20,21)(H,18,19,22,23);6-7,10H,4-5,8H2,1-3H3;6-7,10H,4-5,8,20-21H2,1-3H3;7,11H,4-6H2,1-3H3;1-2H;1-2H,(H,9,10)(H,11,12);1-4,6H2,(H,7,8)/t25-,26-;;;2*10-;7-;;;/m1..111.../s1
InChIKeyJSZMCHHNHHTUBS-MVZUAPBESA-N
XLogP26.47
TPSA933.69 Ų
H-Bond Donors13
H-Bond Acceptors47
Rotatable Bonds36
Heavy Atoms214
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003095.44
LogP ≤ 526.47
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;methanol
CID 158989896
tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293613
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888
tert-butyl 3-[2-amino-6-[[5-[3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)anilino]-2-diazenyl-4-imino-5-oxopentanoyl]amino]-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 90744573
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 3-[6-(methylamino)-5-nitropyrimidin-4-yl]oxypyrrolidine-1-carboxylate
CID 90158460
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 24902462
tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
CID 178042227
tert-butyl N-[(3R)-1-[4-(4-aminobutyl)-3-nitrobenzoyl]piperidin-3-yl]carbamate
CID 158069506
tert-butyl 4-[2-methyl-4-nitro-5-(trimethylsilylmethyl)phenoxy]piperidine-1-carboxylate
CID 23659015

Frequently Asked Questions

What is the IUPAC name of 5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid?
The IUPAC name of 5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid (CID 159015158) is 5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid.
What is the SMILES notation for 5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid?
The canonical SMILES for 5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](O)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2CC(=O)c2cc(C(=O)Cc3cc(C(F)(F)F)cc(N)c3O[C@@H]3CCN(C(=O)OC(C)(C)C)C3)ncn2)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c(N)cc(C(F)(F)F)cc2N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])C1.CC(C)(C)OC(=O)N=C(CCCCCC(=O)O)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N=C(CCCCCC(=O)O)NC(=O)OC(C)(C)C.NCCCCC(=O)O.O=C(O)c1cc(C(=O)O)ncn1.O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid?
The InChIKey is JSZMCHHNHHTUBS-MVZUAPBESA-N. The full InChI is InChI=1S/C40H46F6N6O8.2C17H30N2O6.C16H18F3N3O7.C16H22F3N3O3.C9H17NO3.C7H2ClF3N2O4.C6H4N2O4.C5H11NO2/c1-37(2,3)59-35(55)51-9-7-25(18-51)57-33-21(11-23(15-27(33)47)39(41,42)43)13-31(53)29-17-30(50-20-49-29)32(54)14-22-12-24(40(44,45)46)16-28(48)34(22)58-26-8-10-52(19-26)36(56)60-38(4,5)6;2*1-16(2,3)24-14(22)18-12(10-8-7-9-11-13(20)21)19-15(23)25-17(4,5)6;1-15(2,3)29-14(23)20-5-4-10(8-20)28-13-11(21(24)25)6-9(16(17,18)19)7-12(13)22(26)27;1-15(2,3)25-14(23)22-5-4-10(8-22)24-13-11(20)6-9(7-12(13)21)16(17,18)19;1-9(2,3)13-8(12)10-5-4-7(11)6-10;8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17;9-5(10)3-1-4(6(11)12)8-2-7-3;6-4-2-1-3-5(7)8/h11-12,15-17,20,25-26H,7-10,13-14,18-19,47-48H2,1-6H3;2*7-11H2,1-6H3,(H,20,21)(H,18,19,22,23);6-7,10H,4-5,8H2,1-3H3;6-7,10H,4-5,8,20-21H2,1-3H3;7,11H,4-6H2,1-3H3;1-2H;1-2H,(H,9,10)(H,11,12);1-4,6H2,(H,7,8)/t25-,26-;;;2*10-;7-;;;/m1..111.../s1.
What are the key properties of 5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid?
5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid has a molecular weight of 3095.44 g/mol, XLogP of 26.47, 36 rotatable bonds, 13 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentanoic acid;tert-butyl (3R)-3-[2-amino-6-[2-[6-[2-[3-amino-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;tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2,6-dinitro-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene;bis(7-[(2-methylpropan-2-yl)oxycarbonylamino]-7-[(2-methylpropan-2-yl)oxycarbonylimino]heptanoic acid);pyrimidine-4,6-dicarboxylic acid is sourced from PubChem (CID 159015158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).