(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid

C104H110F3N15O21 — CID 161468784

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)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(C)(F)F)cc1.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(F)c1.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.C22H23F2N3O5.C20H20FN3O4.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;1-12(14-3-5-15(6-4-14)32-22(2,23)24)9-18(28)27-19(21(30)31)16(20(27)29)10-13-7-8-26-17(25)11-13;1-11(13-3-2-4-14(21)10-13)7-17(25)24-18(20(27)28)15(19(24)26)8-12-5-6-23-16(22)9-12;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);3-8,11-12,16,19H,9-10H2,1-2H3,(H2,25,26)(H,30,31);2-6,9-11,15,18H,7-8H2,1H3,(H2,22,23)(H,27,28);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+;12?,16-,19+;11?,15-,18+;14-,17+;10-,12+,15-/m11110/s1
InChIKeyWCUHZKUVSVBHIL-FOUYMOJUSA-N
MW1963.10 g/mol
LogP10.67
Rot. Bonds34

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-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-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid (PubChem CID 161468784) has the molecular formula C104H110F3N15O21 and a molecular weight of 1963.10 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-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-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid
PubChem CID161468784
Molecular FormulaC104H110F3N15O21
Molecular Weight1963.10 g/mol
Exact Mass1961.80
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)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(C)(F)F)cc1.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(F)c1.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.C22H23F2N3O5.C20H20FN3O4.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;1-12(14-3-5-15(6-4-14)32-22(2,23)24)9-18(28)27-19(21(30)31)16(20(27)29)10-13-7-8-26-17(25)11-13;1-11(13-3-2-4-14(21)10-13)7-17(25)24-18(20(27)28)15(19(24)26)8-12-5-6-23-16(22)9-12;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);3-8,11-12,16,19H,9-10H2,1-2H3,(H2,25,26)(H,30,31);2-6,9-11,15,18H,7-8H2,1H3,(H2,22,23)(H,27,28);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+;12?,16-,19+;11?,15-,18+;14-,17+;10-,12+,15-/m11110/s1
InChIKeyWCUHZKUVSVBHIL-FOUYMOJUSA-N
XLogP10.67
TPSA577.18 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001963.10
LogP ≤ 510.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-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-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-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-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)azetidine-2-carboxylic acid (CID 161468784) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-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-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-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-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-(3-phenylpropanoyl)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(C)(F)F)cc1.CC(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(F)c1.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-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-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 WCUHZKUVSVBHIL-FOUYMOJUSA-N. The full InChI is InChI=1S/C26H25N3O4.C22H23F2N3O5.C20H20FN3O4.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;1-12(14-3-5-15(6-4-14)32-22(2,23)24)9-18(28)27-19(21(30)31)16(20(27)29)10-13-7-8-26-17(25)11-13;1-11(13-3-2-4-14(21)10-13)7-17(25)24-18(20(27)28)15(19(24)26)8-12-5-6-23-16(22)9-12;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);3-8,11-12,16,19H,9-10H2,1-2H3,(H2,25,26)(H,30,31);2-6,9-11,15,18H,7-8H2,1H3,(H2,22,23)(H,27,28);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+;12?,16-,19+;11?,15-,18+;14-,17+;10-,12+,15-/m11110/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-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-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-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 1963.10 g/mol, XLogP of 10.67, 34 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-[4-(1,1-difluoroethoxy)phenyl]butanoyl]-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-(3-fluorophenyl)butanoyl]-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 161468784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).