(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid

C115H129BrClF21N24O38 — CID 158396244

IUPAC(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cnc(C(=O)O)c(C(F)(F)F)c1.CCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1C(F)(F)F)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C(F)(F)F)C(=O)OCC.CCOC(=O)[C@H](CCC(=O)OC)NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1C(F)(F)F.COC(=O)c1ncc(Br)cc1C(F)(F)F.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c1.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OCC)c(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N6O7.C20H26F3N3O7.C19H19F3N6O7.C18H21ClF3N3O6.C16H20F3N3O5.C12H13F3N2O4.C8H5BrF3NO2/c1-3-38-21(36)13(4-5-17(34)37-2)30-20(35)18-12(22(23,24)25)6-10(9-28-18)29-16(33)7-11-14(32)8-15(26)31-19(11)27;1-6-32-17(29)13(7-8-14(27)31-5)26-16(28)15-12(20(21,22)23)9-11(10-24-15)25-18(30)33-19(2,3)4;20-19(21,22)9-3-7(26-13(30)4-8-11(29)5-12(23)28-16(8)24)6-25-15(9)17(33)27-10(18(34)35)1-2-14(31)32;1-3-30-14(27)6-5-12(17(29)31-4-2)25-16(28)15-11(18(20,21)22)7-10(9-23-15)24-13(26)8-19;1-3-26-12(23)6-5-11(15(25)27-4-2)22-14(24)13-10(16(17,18)19)7-9(20)8-21-13;1-11(2,3)21-10(20)17-6-4-7(12(13,14)15)8(9(18)19)16-5-6;1-15-7(14)6-5(8(10,11)12)2-4(9)3-13-6/h6,9,13,32H,3-5,7-8H2,1-2H3,(H,29,33)(H,30,35)(H3,26,27,31);9-10,13H,6-8H2,1-5H3,(H,25,30)(H,26,28);3,6,10,29H,1-2,4-5H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35)(H3,23,24,28);7,9,12H,3-6,8H2,1-2H3,(H,24,26)(H,25,28);7-8,11H,3-6,20H2,1-2H3,(H,22,24);4-5H,1-3H3,(H,17,20)(H,18,19);2-3H,1H3/t2*13-;10-;12-;11-;;/m00000../s1
InChIKeyYVJCGRCWZYEGCX-WNPYEHBNSA-N
MW2969.74 g/mol
LogP15.45
Rot. Bonds48

About (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid

(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 158396244) has the molecular formula C115H129BrClF21N24O38 and a molecular weight of 2969.74 g/mol. Its IUPAC name is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID158396244
Molecular FormulaC115H129BrClF21N24O38
Molecular Weight2969.74 g/mol
Exact Mass2966.74
IUPAC Name(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cnc(C(=O)O)c(C(F)(F)F)c1.CCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1C(F)(F)F)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C(F)(F)F)C(=O)OCC.CCOC(=O)[C@H](CCC(=O)OC)NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1C(F)(F)F.COC(=O)c1ncc(Br)cc1C(F)(F)F.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c1.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OCC)c(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N6O7.C20H26F3N3O7.C19H19F3N6O7.C18H21ClF3N3O6.C16H20F3N3O5.C12H13F3N2O4.C8H5BrF3NO2/c1-3-38-21(36)13(4-5-17(34)37-2)30-20(35)18-12(22(23,24)25)6-10(9-28-18)29-16(33)7-11-14(32)8-15(26)31-19(11)27;1-6-32-17(29)13(7-8-14(27)31-5)26-16(28)15-12(20(21,22)23)9-11(10-24-15)25-18(30)33-19(2,3)4;20-19(21,22)9-3-7(26-13(30)4-8-11(29)5-12(23)28-16(8)24)6-25-15(9)17(33)27-10(18(34)35)1-2-14(31)32;1-3-30-14(27)6-5-12(17(29)31-4-2)25-16(28)15-11(18(20,21)22)7-10(9-23-15)24-13(26)8-19;1-3-26-12(23)6-5-11(15(25)27-4-2)22-14(24)13-10(16(17,18)19)7-9(20)8-21-13;1-11(2,3)21-10(20)17-6-4-7(12(13,14)15)8(9(18)19)16-5-6;1-15-7(14)6-5(8(10,11)12)2-4(9)3-13-6/h6,9,13,32H,3-5,7-8H2,1-2H3,(H,29,33)(H,30,35)(H3,26,27,31);9-10,13H,6-8H2,1-5H3,(H,25,30)(H,26,28);3,6,10,29H,1-2,4-5H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35)(H3,23,24,28);7,9,12H,3-6,8H2,1-2H3,(H,24,26)(H,25,28);7-8,11H,3-6,20H2,1-2H3,(H,22,24);4-5H,1-3H3,(H,17,20)(H,18,19);2-3H,1H3/t2*13-;10-;12-;11-;;/m00000../s1
InChIKeyYVJCGRCWZYEGCX-WNPYEHBNSA-N
XLogP15.45
TPSA939.23 Ų
H-Bond Donors20
H-Bond Acceptors47
Rotatable Bonds48
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002969.74
LogP ≤ 515.45
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
CID 158722630
diethyl (2S)-2-[(5-amino-3-fluoropyridine-2-carbonyl)amino]pentanedioate;diethyl (2S)-2-[[3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]pentanedioate;3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;methyl 5-bromo-3-fluoropyridine-2-carboxylate
CID 157163625
3-aminopiperidine-2,6-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158271643
5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylic acid;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]pyridine-2-carboxylate;methyl 5-aminopyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]pyridine-2-carboxylate
CID 159374838
5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylic acid;methyl 5-amino-3-fluoropyridine-2-carboxylate;methyl 5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-fluoropyridine-2-carboxylate;methyl 5-[(2-chloroacetyl)amino]-3-fluoropyridine-2-carboxylate
CID 160780811

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid (CID 158396244) is (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid is CC(C)(C)OC(=O)Nc1cnc(C(=O)O)c(C(F)(F)F)c1.CCOC(=O)CC[C@H](NC(=O)c1ncc(N)cc1C(F)(F)F)C(=O)OCC.CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C(F)(F)F)C(=O)OCC.CCOC(=O)[C@H](CCC(=O)OC)NC(=O)c1ncc(NC(=O)OC(C)(C)C)cc1C(F)(F)F.COC(=O)c1ncc(Br)cc1C(F)(F)F.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(C(F)(F)F)c1.[H]/N=C1\N=C(N)CC(O)=C1CC(=O)Nc1cnc(C(=O)N[C@@H](CCC(=O)OC)C(=O)OCC)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is YVJCGRCWZYEGCX-WNPYEHBNSA-N. The full InChI is InChI=1S/C22H25F3N6O7.C20H26F3N3O7.C19H19F3N6O7.C18H21ClF3N3O6.C16H20F3N3O5.C12H13F3N2O4.C8H5BrF3NO2/c1-3-38-21(36)13(4-5-17(34)37-2)30-20(35)18-12(22(23,24)25)6-10(9-28-18)29-16(33)7-11-14(32)8-15(26)31-19(11)27;1-6-32-17(29)13(7-8-14(27)31-5)26-16(28)15-12(20(21,22)23)9-11(10-24-15)25-18(30)33-19(2,3)4;20-19(21,22)9-3-7(26-13(30)4-8-11(29)5-12(23)28-16(8)24)6-25-15(9)17(33)27-10(18(34)35)1-2-14(31)32;1-3-30-14(27)6-5-12(17(29)31-4-2)25-16(28)15-11(18(20,21)22)7-10(9-23-15)24-13(26)8-19;1-3-26-12(23)6-5-11(15(25)27-4-2)22-14(24)13-10(16(17,18)19)7-9(20)8-21-13;1-11(2,3)21-10(20)17-6-4-7(12(13,14)15)8(9(18)19)16-5-6;1-15-7(14)6-5(8(10,11)12)2-4(9)3-13-6/h6,9,13,32H,3-5,7-8H2,1-2H3,(H,29,33)(H,30,35)(H3,26,27,31);9-10,13H,6-8H2,1-5H3,(H,25,30)(H,26,28);3,6,10,29H,1-2,4-5H2,(H,26,30)(H,27,33)(H,31,32)(H,34,35)(H3,23,24,28);7,9,12H,3-6,8H2,1-2H3,(H,24,26)(H,25,28);7-8,11H,3-6,20H2,1-2H3,(H,22,24);4-5H,1-3H3,(H,17,20)(H,18,19);2-3H,1H3/t2*13-;10-;12-;11-;;/m00000../s1.
What are the key properties of (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid?
(2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 2969.74 g/mol, XLogP of 15.45, 48 rotatable bonds, 20 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioic acid;diethyl (2S)-2-[[5-amino-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[[2-(2-amino-4-hydroxy-6-imino-3H-pyridin-5-yl)acetyl]amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;1-O-ethyl 5-O-methyl (2S)-2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate;methyl 5-bromo-3-(trifluoromethyl)pyridine-2-carboxylate;5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 158396244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).