(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid

C112H111Cl2F6N13O27 — CID 167679802

IUPAC(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
SMILESC=C1C(Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](CCC)c1ccc2c(c1)OC(F)(F)O2.CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(Cl)c2)C(=O)N1C(=O)C[C@H](C)c1ccc2c(c1)OC(C)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(C)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccncc2)[C@H]1C(=O)O)c1ccc2c(c1)OC(C)(F)O2.Cc1ccc([C@@H](C)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)cc1F
InChIInChI=1S/C24H24ClFN2O6.C23H24F2N4O5.C22H20ClFN2O6.C22H21FN2O6.C21H22FN3O4/c1-4-32-23(31)21-16(10-14-7-8-27-19(25)11-14)22(30)28(21)20(29)9-13(2)15-5-6-17-18(12-15)34-24(3,26)33-17;1-3-4-16(14-5-6-17-18(11-14)34-23(24,25)33-17)28-22(32)29-12(2)15(20(29)21(30)31)9-13-7-8-27-19(26)10-13;1-11(13-3-4-15-16(10-13)32-22(2,24)31-15)7-18(27)26-19(21(29)30)14(20(26)28)8-12-5-6-25-17(23)9-12;1-12(14-3-4-16-17(11-14)31-22(2,23)30-16)9-18(26)25-19(21(28)29)15(20(25)27)10-13-5-7-24-8-6-13;1-11-3-4-14(10-16(11)22)12(2)7-18(26)25-19(21(28)29)15(20(25)27)8-13-5-6-24-17(23)9-13/h5-8,11-13,16,21H,4,9-10H2,1-3H3;5-8,10-11,15-16,20H,2-4,9H2,1H3,(H2,26,27)(H,28,32)(H,30,31);3-6,9-11,14,19H,7-8H2,1-2H3,(H,29,30);3-8,11-12,15,19H,9-10H2,1-2H3,(H,28,29);3-6,9-10,12,15,19H,7-8H2,1-2H3,(H2,23,24)(H,28,29)/t13-,16+,21-,24?;15?,16-,20+;11-,14+,19-,22?;12-,15+,19-,22?;12-,15+,19-/m01000/s1
InChIKeyVIYNJQYRSIJRTD-JUVQVLSKSA-N
MW2256.08 g/mol
LogP15.76
Rot. Bonds32

About (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid

(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid (PubChem CID 167679802) has the molecular formula C112H111Cl2F6N13O27 and a molecular weight of 2256.08 g/mol. Its IUPAC name is (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
PubChem CID167679802
Molecular FormulaC112H111Cl2F6N13O27
Molecular Weight2256.08 g/mol
Exact Mass2253.70
IUPAC Name(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid
SMILESC=C1C(Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](CCC)c1ccc2c(c1)OC(F)(F)O2.CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(Cl)c2)C(=O)N1C(=O)C[C@H](C)c1ccc2c(c1)OC(C)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(C)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccncc2)[C@H]1C(=O)O)c1ccc2c(c1)OC(C)(F)O2.Cc1ccc([C@@H](C)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)cc1F
InChIInChI=1S/C24H24ClFN2O6.C23H24F2N4O5.C22H20ClFN2O6.C22H21FN2O6.C21H22FN3O4/c1-4-32-23(31)21-16(10-14-7-8-27-19(25)11-14)22(30)28(21)20(29)9-13(2)15-5-6-17-18(12-15)34-24(3,26)33-17;1-3-4-16(14-5-6-17-18(11-14)34-23(24,25)33-17)28-22(32)29-12(2)15(20(29)21(30)31)9-13-7-8-27-19(26)10-13;1-11(13-3-4-15-16(10-13)32-22(2,24)31-15)7-18(27)26-19(21(29)30)14(20(26)28)8-12-5-6-25-17(23)9-12;1-12(14-3-4-16-17(11-14)31-22(2,23)30-16)9-18(26)25-19(21(28)29)15(20(25)27)10-13-5-7-24-8-6-13;1-11-3-4-14(10-16(11)22)12(2)7-18(26)25-19(21(28)29)15(20(25)27)8-13-5-6-24-17(23)9-13/h5-8,11-13,16,21H,4,9-10H2,1-3H3;5-8,10-11,15-16,20H,2-4,9H2,1H3,(H2,26,27)(H,28,32)(H,30,31);3-6,9-11,14,19H,7-8H2,1-2H3,(H,29,30);3-8,11-12,15,19H,9-10H2,1-2H3,(H,28,29);3-6,9-10,12,15,19H,7-8H2,1-2H3,(H2,23,24)(H,28,29)/t13-,16+,21-,24?;15?,16-,20+;11-,14+,19-,22?;12-,15+,19-,22?;12-,15+,19-/m01000/s1
InChIKeyVIYNJQYRSIJRTD-JUVQVLSKSA-N
XLogP15.76
TPSA547.69 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds32
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002256.08
LogP ≤ 515.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid?
The IUPAC name of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid (CID 167679802) is (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid is C=C1C(Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](CCC)c1ccc2c(c1)OC(F)(F)O2.CCOC(=O)[C@@H]1[C@@H](Cc2ccnc(Cl)c2)C(=O)N1C(=O)C[C@H](C)c1ccc2c(c1)OC(C)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(C)(F)O2.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccncc2)[C@H]1C(=O)O)c1ccc2c(c1)OC(C)(F)O2.Cc1ccc([C@@H](C)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)cc1F.
What is the InChIKey of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid?
The InChIKey is VIYNJQYRSIJRTD-JUVQVLSKSA-N. The full InChI is InChI=1S/C24H24ClFN2O6.C23H24F2N4O5.C22H20ClFN2O6.C22H21FN2O6.C21H22FN3O4/c1-4-32-23(31)21-16(10-14-7-8-27-19(25)11-14)22(30)28(21)20(29)9-13(2)15-5-6-17-18(12-15)34-24(3,26)33-17;1-3-4-16(14-5-6-17-18(11-14)34-23(24,25)33-17)28-22(32)29-12(2)15(20(29)21(30)31)9-13-7-8-27-19(26)10-13;1-11(13-3-4-15-16(10-13)32-22(2,24)31-15)7-18(27)26-19(21(29)30)14(20(26)28)8-12-5-6-25-17(23)9-12;1-12(14-3-4-16-17(11-14)31-22(2,23)30-16)9-18(26)25-19(21(28)29)15(20(25)27)10-13-5-7-24-8-6-13;1-11-3-4-14(10-16(11)22)12(2)7-18(26)25-19(21(28)29)15(20(25)27)8-13-5-6-24-17(23)9-13/h5-8,11-13,16,21H,4,9-10H2,1-3H3;5-8,10-11,15-16,20H,2-4,9H2,1H3,(H2,26,27)(H,28,32)(H,30,31);3-6,9-11,14,19H,7-8H2,1-2H3,(H,29,30);3-8,11-12,15,19H,9-10H2,1-2H3,(H,28,29);3-6,9-10,12,15,19H,7-8H2,1-2H3,(H2,23,24)(H,28,29)/t13-,16+,21-,24?;15?,16-,20+;11-,14+,19-,22?;12-,15+,19-,22?;12-,15+,19-/m01000/s1.
What are the key properties of (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid?
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid has a molecular weight of 2256.08 g/mol, XLogP of 15.76, 32 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]carbamoyl]-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;ethyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate;(2S,3R)-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxo-3-(pyridin-4-ylmethyl)azetidine-2-carboxylic acid is sourced from PubChem (CID 167679802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).