(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid

C146H151F5N24O30 — CID 158069347

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid
SMILESCC(C)[C@@H](C)CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc(OC(F)(F)F)cc1.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncc2ccccc12.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(OC(C)(F)F)c1.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccc1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCC(c3ccccc3)c3ccccc3)[C@@H]2C(=O)O)ccn1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3ccccc3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C26H25N3O4.C23H22N4O4.C21H20F3N3O5.C21H22F2N4O5.C19H20N4O4.C19H19N3O4.C17H23N3O4/c27-22-16-17(13-14-28-22)15-21-24(26(32)33)29(25(21)31)23(30)12-11-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-13(18-12-25-11-15-4-2-3-5-16(15)18)8-20(28)27-21(23(30)31)17(22(27)29)9-14-6-7-26-19(24)10-14;1-11(13-2-4-14(5-3-13)32-21(22,23)24)8-17(28)27-18(20(30)31)15(19(27)29)9-12-6-7-26-16(25)10-12;1-11(13-4-3-5-14(10-13)32-21(2,22)23)26-20(31)27-17(19(29)30)15(18(27)28)8-12-6-7-25-16(24)9-12;1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12;20-15-11-13(8-9-21-15)10-14-17(19(25)26)22(18(14)24)16(23)7-6-12-4-2-1-3-5-12;1-9(2)10(3)6-14(21)20-15(17(23)24)12(16(20)22)7-11-4-5-19-13(18)8-11/h1-10,13-14,16,20-21,24H,11-12,15H2,(H2,27,28)(H,32,33);2-7,10-13,17,21H,8-9H2,1H3,(H2,24,26)(H,30,31);2-7,10-11,15,18H,8-9H2,1H3,(H2,25,26)(H,30,31);3-7,9-11,15,17H,8H2,1-2H3,(H2,24,25)(H,26,31)(H,29,30);2-8,10-11,14,16H,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26);1-5,8-9,11,14,17H,6-7,10H2,(H2,20,21)(H,25,26);4-5,8-10,12,15H,6-7H2,1-3H3,(H2,18,19)(H,23,24)/t21-,24+;13?,17-,21+;11?,15-,18+;11-,15-,17+;11-,14-,16+;14-,17+;10-,12+,15-/m1111110/s1
InChIKeyFLQBSWFFGDVAKJ-JSMZLNBESA-N
MW2816.94 g/mol
LogP15.15
Rot. Bonds45

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid (PubChem CID 158069347) has the molecular formula C146H151F5N24O30 and a molecular weight of 2816.94 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid
PubChem CID158069347
Molecular FormulaC146H151F5N24O30
Molecular Weight2816.94 g/mol
Exact Mass2815.09
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid
SMILESCC(C)[C@@H](C)CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc(OC(F)(F)F)cc1.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncc2ccccc12.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(OC(C)(F)F)c1.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccc1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCC(c3ccccc3)c3ccccc3)[C@@H]2C(=O)O)ccn1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3ccccc3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C26H25N3O4.C23H22N4O4.C21H20F3N3O5.C21H22F2N4O5.C19H20N4O4.C19H19N3O4.C17H23N3O4/c27-22-16-17(13-14-28-22)15-21-24(26(32)33)29(25(21)31)23(30)12-11-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-13(18-12-25-11-15-4-2-3-5-16(15)18)8-20(28)27-21(23(30)31)17(22(27)29)9-14-6-7-26-19(24)10-14;1-11(13-2-4-14(5-3-13)32-21(22,23)24)8-17(28)27-18(20(30)31)15(19(27)29)9-12-6-7-26-16(25)10-12;1-11(13-4-3-5-14(10-13)32-21(2,22)23)26-20(31)27-17(19(29)30)15(18(27)28)8-12-6-7-25-16(24)9-12;1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12;20-15-11-13(8-9-21-15)10-14-17(19(25)26)22(18(14)24)16(23)7-6-12-4-2-1-3-5-12;1-9(2)10(3)6-14(21)20-15(17(23)24)12(16(20)22)7-11-4-5-19-13(18)8-11/h1-10,13-14,16,20-21,24H,11-12,15H2,(H2,27,28)(H,32,33);2-7,10-13,17,21H,8-9H2,1H3,(H2,24,26)(H,30,31);2-7,10-11,15,18H,8-9H2,1H3,(H2,25,26)(H,30,31);3-7,9-11,15,17H,8H2,1-2H3,(H2,24,25)(H,26,31)(H,29,30);2-8,10-11,14,16H,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26);1-5,8-9,11,14,17H,6-7,10H2,(H2,20,21)(H,25,26);4-5,8-10,12,15H,6-7H2,1-3H3,(H2,18,19)(H,23,24)/t21-,24+;13?,17-,21+;11?,15-,18+;11-,15-,17+;11-,14-,16+;14-,17+;10-,12+,15-/m1111110/s1
InChIKeyFLQBSWFFGDVAKJ-JSMZLNBESA-N
XLogP15.15
TPSA850.54 Ų
H-Bond Donors16
H-Bond Acceptors38
Rotatable Bonds45
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002816.94
LogP ≤ 515.15
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1038

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid (CID 158069347) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid is CC(C)[C@@H](C)CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccc(OC(F)(F)F)cc1.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncc2ccccc12.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(OC(C)(F)F)c1.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccc1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCC(c3ccccc3)c3ccccc3)[C@@H]2C(=O)O)ccn1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3ccccc3)[C@@H]2C(=O)O)ccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid?
The InChIKey is FLQBSWFFGDVAKJ-JSMZLNBESA-N. The full InChI is InChI=1S/C26H25N3O4.C23H22N4O4.C21H20F3N3O5.C21H22F2N4O5.C19H20N4O4.C19H19N3O4.C17H23N3O4/c27-22-16-17(13-14-28-22)15-21-24(26(32)33)29(25(21)31)23(30)12-11-20(18-7-3-1-4-8-18)19-9-5-2-6-10-19;1-13(18-12-25-11-15-4-2-3-5-16(15)18)8-20(28)27-21(23(30)31)17(22(27)29)9-14-6-7-26-19(24)10-14;1-11(13-2-4-14(5-3-13)32-21(22,23)24)8-17(28)27-18(20(30)31)15(19(27)29)9-12-6-7-26-16(25)10-12;1-11(13-4-3-5-14(10-13)32-21(2,22)23)26-20(31)27-17(19(29)30)15(18(27)28)8-12-6-7-25-16(24)9-12;1-11(13-5-3-2-4-6-13)22-19(27)23-16(18(25)26)14(17(23)24)9-12-7-8-21-15(20)10-12;20-15-11-13(8-9-21-15)10-14-17(19(25)26)22(18(14)24)16(23)7-6-12-4-2-1-3-5-12;1-9(2)10(3)6-14(21)20-15(17(23)24)12(16(20)22)7-11-4-5-19-13(18)8-11/h1-10,13-14,16,20-21,24H,11-12,15H2,(H2,27,28)(H,32,33);2-7,10-13,17,21H,8-9H2,1H3,(H2,24,26)(H,30,31);2-7,10-11,15,18H,8-9H2,1H3,(H2,25,26)(H,30,31);3-7,9-11,15,17H,8H2,1-2H3,(H2,24,25)(H,26,31)(H,29,30);2-8,10-11,14,16H,9H2,1H3,(H2,20,21)(H,22,27)(H,25,26);1-5,8-9,11,14,17H,6-7,10H2,(H2,20,21)(H,25,26);4-5,8-10,12,15H,6-7H2,1-3H3,(H2,18,19)(H,23,24)/t21-,24+;13?,17-,21+;11?,15-,18+;11-,15-,17+;11-,14-,16+;14-,17+;10-,12+,15-/m1111110/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid has a molecular weight of 2816.94 g/mol, XLogP of 15.15, 45 rotatable bonds, 16 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-[3-(1,1-difluoroethoxy)phenyl]ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3,4-dimethylpentanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(4,4-diphenylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-isoquinolin-4-ylbutanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[3-[4-(trifluoromethoxy)phenyl]butanoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 158069347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).