(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid

C164H178F3N29O29 — CID 167597699

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid
SMILESC=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)NC(C)c1cccnc1.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@@H](c1ccccc1)C(F)(F)F.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](CC)c1ccccc1.CCc1cccc([C@@H](C)NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)c1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)C1CCCCC1.Cc1ccc([C@@H](C)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)cc1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3cccc4ccccc34)[C@@H]2C(=O)O)ccn1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3ccccc3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C23H21N3O4.C21H24N4O4.C21H24N4O3.C21H23N3O4.C20H19F3N4O3.C20H27N3O4.C19H21N5O3.C19H19N3O4/c24-19-13-14(10-11-25-19)12-18-21(23(29)30)26(22(18)28)20(27)9-8-16-6-3-5-15-4-1-2-7-17(15)16;1-3-13-5-4-6-15(9-13)12(2)24-21(29)25-18(20(27)28)16(19(25)26)10-14-7-8-23-17(22)11-14;1-3-17(15-7-5-4-6-8-15)24-21(28)25-13(2)16(19(25)20(26)27)11-14-9-10-23-18(22)12-14;1-12-3-5-15(6-4-12)13(2)9-18(25)24-19(21(27)28)16(20(24)26)10-14-7-8-23-17(22)11-14;1-11-14(9-12-7-8-25-15(24)10-12)16(18(28)29)27(11)19(30)26-17(20(21,22)23)13-5-3-2-4-6-13;1-12(14-5-3-2-4-6-14)9-17(24)23-18(20(26)27)15(19(23)25)10-13-7-8-22-16(21)11-13;1-11(14-4-3-6-21-10-14)23-19(27)24-12(2)15(17(24)18(25)26)8-13-5-7-22-16(20)9-13;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/h1-7,10-11,13,18,21H,8-9,12H2,(H2,24,25)(H,29,30);4-9,11-12,16,18H,3,10H2,1-2H3,(H2,22,23)(H,24,29)(H,27,28);4-10,12,16-17,19H,2-3,11H2,1H3,(H2,22,23)(H,24,28)(H,26,27);3-8,11,13,16,19H,9-10H2,1-2H3,(H2,22,23)(H,27,28);2-8,10,14,16-17H,1,9H2,(H2,24,25)(H,26,30)(H,28,29);7-8,11-12,14-15,18H,2-6,9-10H2,1H3,(H2,21,22)(H,26,27);3-7,9-11,15,17H,2,8H2,1H3,(H2,20,22)(H,23,27)(H,25,26);1-5,8-9,11,14,17H,6-7,10H2,(H2,20,21)(H,25,26)/t18-,21+;12-,16-,18+;16-,17+,19-;13-,16+,19-;14-,16-,17-;12-,15+,18-;11?,15-,17-;14-,17+/m11000001/s1
InChIKeyJHQDBQGSVDPUAG-QEVGSKCVSA-N
MW3076.40 g/mol
LogP18.31
Rot. Bonds46

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-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]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid (PubChem CID 167597699) has the molecular formula C164H178F3N29O29 and a molecular weight of 3076.40 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid
PubChem CID167597699
Molecular FormulaC164H178F3N29O29
Molecular Weight3076.40 g/mol
Exact Mass3074.33
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid
SMILESC=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)NC(C)c1cccnc1.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@@H](c1ccccc1)C(F)(F)F.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](CC)c1ccccc1.CCc1cccc([C@@H](C)NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)c1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)C1CCCCC1.Cc1ccc([C@@H](C)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)cc1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3cccc4ccccc34)[C@@H]2C(=O)O)ccn1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3ccccc3)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C23H21N3O4.C21H24N4O4.C21H24N4O3.C21H23N3O4.C20H19F3N4O3.C20H27N3O4.C19H21N5O3.C19H19N3O4/c24-19-13-14(10-11-25-19)12-18-21(23(29)30)26(22(18)28)20(27)9-8-16-6-3-5-15-4-1-2-7-17(15)16;1-3-13-5-4-6-15(9-13)12(2)24-21(29)25-18(20(27)28)16(19(25)26)10-14-7-8-23-17(22)11-14;1-3-17(15-7-5-4-6-8-15)24-21(28)25-13(2)16(19(25)20(26)27)11-14-9-10-23-18(22)12-14;1-12-3-5-15(6-4-12)13(2)9-18(25)24-19(21(27)28)16(20(24)26)10-14-7-8-23-17(22)11-14;1-11-14(9-12-7-8-25-15(24)10-12)16(18(28)29)27(11)19(30)26-17(20(21,22)23)13-5-3-2-4-6-13;1-12(14-5-3-2-4-6-14)9-17(24)23-18(20(26)27)15(19(23)25)10-13-7-8-22-16(21)11-13;1-11(14-4-3-6-21-10-14)23-19(27)24-12(2)15(17(24)18(25)26)8-13-5-7-22-16(20)9-13;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/h1-7,10-11,13,18,21H,8-9,12H2,(H2,24,25)(H,29,30);4-9,11-12,16,18H,3,10H2,1-2H3,(H2,22,23)(H,24,29)(H,27,28);4-10,12,16-17,19H,2-3,11H2,1H3,(H2,22,23)(H,24,28)(H,26,27);3-8,11,13,16,19H,9-10H2,1-2H3,(H2,22,23)(H,27,28);2-8,10,14,16-17H,1,9H2,(H2,24,25)(H,26,30)(H,28,29);7-8,11-12,14-15,18H,2-6,9-10H2,1H3,(H2,21,22)(H,26,27);3-7,9-11,15,17H,2,8H2,1H3,(H2,20,22)(H,23,27)(H,25,26);1-5,8-9,11,14,17H,6-7,10H2,(H2,20,21)(H,25,26)/t18-,21+;12-,16-,18+;16-,17+,19-;13-,16+,19-;14-,16-,17-;12-,15+,18-;11?,15-,17-;14-,17+/m11000001/s1
InChIKeyJHQDBQGSVDPUAG-QEVGSKCVSA-N
XLogP18.31
TPSA918.52 Ų
H-Bond Donors20
H-Bond Acceptors38
Rotatable Bonds46
Heavy Atoms225
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003076.40
LogP ≤ 518.31
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1038

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)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-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid (CID 167597699) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid is C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)NC(C)c1cccnc1.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@@H](c1ccccc1)C(F)(F)F.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](CC)c1ccccc1.CCc1cccc([C@@H](C)NC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)c1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)C1CCCCC1.Cc1ccc([C@@H](C)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)cc1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3cccc4ccccc34)[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-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid?
The InChIKey is JHQDBQGSVDPUAG-QEVGSKCVSA-N. The full InChI is InChI=1S/C23H21N3O4.C21H24N4O4.C21H24N4O3.C21H23N3O4.C20H19F3N4O3.C20H27N3O4.C19H21N5O3.C19H19N3O4/c24-19-13-14(10-11-25-19)12-18-21(23(29)30)26(22(18)28)20(27)9-8-16-6-3-5-15-4-1-2-7-17(15)16;1-3-13-5-4-6-15(9-13)12(2)24-21(29)25-18(20(27)28)16(19(25)26)10-14-7-8-23-17(22)11-14;1-3-17(15-7-5-4-6-8-15)24-21(28)25-13(2)16(19(25)20(26)27)11-14-9-10-23-18(22)12-14;1-12-3-5-15(6-4-12)13(2)9-18(25)24-19(21(27)28)16(20(24)26)10-14-7-8-23-17(22)11-14;1-11-14(9-12-7-8-25-15(24)10-12)16(18(28)29)27(11)19(30)26-17(20(21,22)23)13-5-3-2-4-6-13;1-12(14-5-3-2-4-6-14)9-17(24)23-18(20(26)27)15(19(23)25)10-13-7-8-22-16(21)11-13;1-11(14-4-3-6-21-10-14)23-19(27)24-12(2)15(17(24)18(25)26)8-13-5-7-22-16(20)9-13;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/h1-7,10-11,13,18,21H,8-9,12H2,(H2,24,25)(H,29,30);4-9,11-12,16,18H,3,10H2,1-2H3,(H2,22,23)(H,24,29)(H,27,28);4-10,12,16-17,19H,2-3,11H2,1H3,(H2,22,23)(H,24,28)(H,26,27);3-8,11,13,16,19H,9-10H2,1-2H3,(H2,22,23)(H,27,28);2-8,10,14,16-17H,1,9H2,(H2,24,25)(H,26,30)(H,28,29);7-8,11-12,14-15,18H,2-6,9-10H2,1H3,(H2,21,22)(H,26,27);3-7,9-11,15,17H,2,8H2,1H3,(H2,20,22)(H,23,27)(H,25,26);1-5,8-9,11,14,17H,6-7,10H2,(H2,20,21)(H,25,26)/t18-,21+;12-,16-,18+;16-,17+,19-;13-,16+,19-;14-,16-,17-;12-,15+,18-;11?,15-,17-;14-,17+/m11000001/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-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]-1-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid has a molecular weight of 3076.40 g/mol, XLogP of 18.31, 46 rotatable bonds, 20 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-[(3S)-3-cyclohexylbutanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(3-ethylphenyl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1R)-1-phenylpropyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-methylidene-1-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 167597699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).