(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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]azetidine-2-carboxylic acid

C86H87F2N17O16 — CID 158460327

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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]azetidine-2-carboxylic acid
SMILESC=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](C)c1cccnc1.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)c1cccc2ccncc12.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(OC(C)(F)F)c1
InChIInChI=1S/2C23H22N4O4.C21H22F2N4O5.C19H21N5O3/c1-13(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;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(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/h2-8,11-13,17,21H,9-10H2,1H3,(H2,24,26)(H,30,31);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);3-7,9-11,15,17H,2,8H2,1H3,(H2,20,22)(H,23,27)(H,25,26)/t13-,17+,21-;13?,17-,21+;11-,15-,17+;11-,15+,17+/m0111/s1
InChIKeyHFBZHAXZJXKXAK-KLKDCJIXSA-N
MW1652.74 g/mol
LogP9.32
Rot. Bonds24

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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]azetidine-2-carboxylic acid (PubChem CID 158460327) has the molecular formula C86H87F2N17O16 and a molecular weight of 1652.74 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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]azetidine-2-carboxylic acid
PubChem CID158460327
Molecular FormulaC86H87F2N17O16
Molecular Weight1652.74 g/mol
Exact Mass1651.65
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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]azetidine-2-carboxylic acid
SMILESC=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](C)c1cccnc1.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)c1cccc2ccncc12.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(OC(C)(F)F)c1
InChIInChI=1S/2C23H22N4O4.C21H22F2N4O5.C19H21N5O3/c1-13(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;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(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/h2-8,11-13,17,21H,9-10H2,1H3,(H2,24,26)(H,30,31);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);3-7,9-11,15,17H,2,8H2,1H3,(H2,20,22)(H,23,27)(H,25,26)/t13-,17+,21-;13?,17-,21+;11-,15-,17+;11-,15+,17+/m0111/s1
InChIKeyHFBZHAXZJXKXAK-KLKDCJIXSA-N
XLogP9.32
TPSA509.25 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001652.74
LogP ≤ 59.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]azetidine-2-carboxylic acid (CID 158460327) 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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]azetidine-2-carboxylic acid is C=C1[C@H](Cc2ccnc(N)c2)[C@@H](C(=O)O)N1C(=O)N[C@H](C)c1cccnc1.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)c1cccc2ccncc12.C[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1cccc(OC(C)(F)F)c1.
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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]azetidine-2-carboxylic acid?
The InChIKey is HFBZHAXZJXKXAK-KLKDCJIXSA-N. The full InChI is InChI=1S/2C23H22N4O4.C21H22F2N4O5.C19H21N5O3/c1-13(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;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(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/h2-8,11-13,17,21H,9-10H2,1H3,(H2,24,26)(H,30,31);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);3-7,9-11,15,17H,2,8H2,1H3,(H2,20,22)(H,23,27)(H,25,26)/t13-,17+,21-;13?,17-,21+;11-,15-,17+;11-,15+,17+/m0111/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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]azetidine-2-carboxylic acid has a molecular weight of 1652.74 g/mol, XLogP of 9.32, 24 rotatable bonds, 10 hydrogen bond donors, and 23 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-isoquinolin-8-ylbutanoyl]-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-methylidene-1-[[(1R)-1-pyridin-3-ylethyl]carbamoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 158460327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).