(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid

C215H232F5N41O40 — CID 159323580

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]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)NC(CCC)CCC.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)NC(CCC)c1ccc2c(c1)OC(F)(F)O2.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncc2ccccc12.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncc2ccccc12.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(CN2CCCC2)c1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc2ccncc12.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncnc1.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(OC(C)(F)F)c1.Cc1ccc([C@@H](C)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)cc1F
InChIInChI=1S/C25H30N4O4.C23H24F2N4O5.3C23H22N4O4.C21H22F2N4O5.C21H22FN3O4.C19H21N5O3.C19H28N4O3.C18H19N5O4/c1-16(19-6-4-5-18(12-19)15-28-9-2-3-10-28)11-22(30)29-23(25(32)33)20(24(29)31)13-17-7-8-27-21(26)14-17;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;1-13(16-4-2-3-15-6-7-25-12-18(15)16)9-20(28)27-21(23(30)31)17(22(27)29)10-14-5-8-26-19(24)11-14;2*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(13-4-3-5-14(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;1-11-3-4-14(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;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;1-4-6-14(7-5-2)22-19(26)23-12(3)15(17(23)18(24)25)10-13-8-9-21-16(20)11-13;1-10(12-7-20-9-21-8-12)4-15(24)23-16(18(26)27)13(17(23)25)5-11-2-3-22-14(19)6-11/h4-8,12,14,16,20,23H,2-3,9-11,13,15H2,1H3,(H2,26,27)(H,32,33);5-8,10-11,15-16,20H,2-4,9H2,1H3,(H2,26,27)(H,28,32)(H,30,31);2-8,11-13,17,21H,9-10H2,1H3,(H2,24,26)(H,30,31);2*2-7,10-13,17,21H,8-9H2,1H3,(H2,24,26)(H,30,31);3-7,9-11,15,17H,8H2,1-2H3,(H2,24,25)(H,26,31)(H,29,30);3-6,9-10,12,15,19H,7-8H2,1-2H3,(H2,23,24)(H,28,29);3-7,9-11,15,17H,2,8H2,1H3,(H2,20,22)(H,23,27)(H,25,26);8-9,11,14-15,17H,3-7,10H2,1-2H3,(H2,20,21)(H,22,26)(H,24,25);2-3,6-10,13,16H,4-5H2,1H3,(H2,19,22)(H,26,27)/t16-,20+,23-;15-,16?,20-;13-,17+,21-;2*13?,17-,21+;11-,15-,17+;12-,15+,19-;11?,15-,17-;15-,17-;10-,13+,16-/m0001110000/s1
InChIKeyLEBPDCPXONYSMZ-JMXBCOMVSA-N
MW4125.46 g/mol
LogP23.52
Rot. Bonds65

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid (PubChem CID 159323580) has the molecular formula C215H232F5N41O40 and a molecular weight of 4125.46 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid
PubChem CID159323580
Molecular FormulaC215H232F5N41O40
Molecular Weight4125.46 g/mol
Exact Mass4122.73
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]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)NC(CCC)CCC.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)NC(CCC)c1ccc2c(c1)OC(F)(F)O2.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncc2ccccc12.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncc2ccccc12.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(CN2CCCC2)c1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc2ccncc12.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncnc1.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(OC(C)(F)F)c1.Cc1ccc([C@@H](C)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)cc1F
InChIInChI=1S/C25H30N4O4.C23H24F2N4O5.3C23H22N4O4.C21H22F2N4O5.C21H22FN3O4.C19H21N5O3.C19H28N4O3.C18H19N5O4/c1-16(19-6-4-5-18(12-19)15-28-9-2-3-10-28)11-22(30)29-23(25(32)33)20(24(29)31)13-17-7-8-27-21(26)14-17;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;1-13(16-4-2-3-15-6-7-25-12-18(15)16)9-20(28)27-21(23(30)31)17(22(27)29)10-14-5-8-26-19(24)11-14;2*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(13-4-3-5-14(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;1-11-3-4-14(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;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;1-4-6-14(7-5-2)22-19(26)23-12(3)15(17(23)18(24)25)10-13-8-9-21-16(20)11-13;1-10(12-7-20-9-21-8-12)4-15(24)23-16(18(26)27)13(17(23)25)5-11-2-3-22-14(19)6-11/h4-8,12,14,16,20,23H,2-3,9-11,13,15H2,1H3,(H2,26,27)(H,32,33);5-8,10-11,15-16,20H,2-4,9H2,1H3,(H2,26,27)(H,28,32)(H,30,31);2-8,11-13,17,21H,9-10H2,1H3,(H2,24,26)(H,30,31);2*2-7,10-13,17,21H,8-9H2,1H3,(H2,24,26)(H,30,31);3-7,9-11,15,17H,8H2,1-2H3,(H2,24,25)(H,26,31)(H,29,30);3-6,9-10,12,15,19H,7-8H2,1-2H3,(H2,23,24)(H,28,29);3-7,9-11,15,17H,2,8H2,1H3,(H2,20,22)(H,23,27)(H,25,26);8-9,11,14-15,17H,3-7,10H2,1-2H3,(H2,20,21)(H,22,26)(H,24,25);2-3,6-10,13,16H,4-5H2,1H3,(H2,19,22)(H,26,27)/t16-,20+,23-;15-,16?,20-;13-,17+,21-;2*13?,17-,21+;11-,15-,17+;12-,15+,19-;11?,15-,17-;15-,17-;10-,13+,16-/m0001110000/s1
InChIKeyLEBPDCPXONYSMZ-JMXBCOMVSA-N
XLogP23.52
TPSA1241.08 Ų
H-Bond Donors24
H-Bond Acceptors57
Rotatable Bonds65
Heavy Atoms301
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004125.46
LogP ≤ 523.52
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1057

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid with MolForge

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What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid (CID 159323580) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]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)NC(CCC)CCC.C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)NC(CCC)c1ccc2c(c1)OC(F)(F)O2.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncc2ccccc12.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncc2ccccc12.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(CN2CCCC2)c1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc2ccncc12.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cncnc1.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(OC(C)(F)F)c1.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,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid?
The InChIKey is LEBPDCPXONYSMZ-JMXBCOMVSA-N. The full InChI is InChI=1S/C25H30N4O4.C23H24F2N4O5.3C23H22N4O4.C21H22F2N4O5.C21H22FN3O4.C19H21N5O3.C19H28N4O3.C18H19N5O4/c1-16(19-6-4-5-18(12-19)15-28-9-2-3-10-28)11-22(30)29-23(25(32)33)20(24(29)31)13-17-7-8-27-21(26)14-17;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;1-13(16-4-2-3-15-6-7-25-12-18(15)16)9-20(28)27-21(23(30)31)17(22(27)29)10-14-5-8-26-19(24)11-14;2*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(13-4-3-5-14(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;1-11-3-4-14(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;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;1-4-6-14(7-5-2)22-19(26)23-12(3)15(17(23)18(24)25)10-13-8-9-21-16(20)11-13;1-10(12-7-20-9-21-8-12)4-15(24)23-16(18(26)27)13(17(23)25)5-11-2-3-22-14(19)6-11/h4-8,12,14,16,20,23H,2-3,9-11,13,15H2,1H3,(H2,26,27)(H,32,33);5-8,10-11,15-16,20H,2-4,9H2,1H3,(H2,26,27)(H,28,32)(H,30,31);2-8,11-13,17,21H,9-10H2,1H3,(H2,24,26)(H,30,31);2*2-7,10-13,17,21H,8-9H2,1H3,(H2,24,26)(H,30,31);3-7,9-11,15,17H,8H2,1-2H3,(H2,24,25)(H,26,31)(H,29,30);3-6,9-10,12,15,19H,7-8H2,1-2H3,(H2,23,24)(H,28,29);3-7,9-11,15,17H,2,8H2,1H3,(H2,20,22)(H,23,27)(H,25,26);8-9,11,14-15,17H,3-7,10H2,1-2H3,(H2,20,21)(H,22,26)(H,24,25);2-3,6-10,13,16H,4-5H2,1H3,(H2,19,22)(H,26,27)/t16-,20+,23-;15-,16?,20-;13-,17+,21-;2*13?,17-,21+;11-,15-,17+;12-,15+,19-;11?,15-,17-;15-,17-;10-,13+,16-/m0001110000/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid has a molecular weight of 4125.46 g/mol, XLogP of 23.52, 65 rotatable bonds, 24 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)butylcarbamoyl]-4-methylideneazetidine-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-(3-fluoro-4-methylphenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(heptan-4-ylcarbamoyl)-4-methylideneazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-isoquinolin-8-ylbutanoyl]-4-oxoazetidine-2-carboxylic acid;bis((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-methylidene-1-(1-pyridin-3-ylethylcarbamoyl)azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-pyrimidin-5-ylbutanoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]butanoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 159323580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).