(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid

C86H89F3N14O14 — CID 161214882

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid
SMILESC=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)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)c1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3cccc4ccccc34)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C23H21N3O4.C22H25N3O4.C21H24N4O3.C20H19F3N4O3/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;1-3-14-5-4-6-16(10-14)13(2)9-19(26)25-20(22(28)29)17(21(25)27)11-15-7-8-24-18(23)12-15;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;1-11-14(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/h1-7,10-11,13,18,21H,8-9,12H2,(H2,24,25)(H,29,30);4-8,10,12-13,17,20H,3,9,11H2,1-2H3,(H2,23,24)(H,28,29);4-10,12,16-17,19H,2-3,11H2,1H3,(H2,22,23)(H,24,28)(H,26,27);2-8,10,14,16-17H,1,9H2,(H2,24,25)(H,26,30)(H,28,29)/t18-,21+;13-,17+,20-;16-,17+,19-;14-,16-,17-/m1000/s1
InChIKeyUWSKVDPHZPCSRH-BXQMFEKFSA-N
MW1599.74 g/mol
LogP10.92
Rot. Bonds24

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-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]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 161214882) has the molecular formula C86H89F3N14O14 and a molecular weight of 1599.74 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID161214882
Molecular FormulaC86H89F3N14O14
Molecular Weight1599.74 g/mol
Exact Mass1598.66
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid
SMILESC=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)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)c1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3cccc4ccccc34)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C23H21N3O4.C22H25N3O4.C21H24N4O3.C20H19F3N4O3/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;1-3-14-5-4-6-16(10-14)13(2)9-19(26)25-20(22(28)29)17(21(25)27)11-15-7-8-24-18(23)12-15;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;1-11-14(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/h1-7,10-11,13,18,21H,8-9,12H2,(H2,24,25)(H,29,30);4-8,10,12-13,17,20H,3,9,11H2,1-2H3,(H2,23,24)(H,28,29);4-10,12,16-17,19H,2-3,11H2,1H3,(H2,22,23)(H,24,28)(H,26,27);2-8,10,14,16-17H,1,9H2,(H2,24,25)(H,26,30)(H,28,29)/t18-,21+;13-,17+,20-;16-,17+,19-;14-,16-,17-/m1000/s1
InChIKeyUWSKVDPHZPCSRH-BXQMFEKFSA-N
XLogP10.92
TPSA444.28 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001599.74
LogP ≤ 510.92
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-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-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid (CID 161214882) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid is 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)CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)c1.Nc1cc(C[C@H]2C(=O)N(C(=O)CCc3cccc4ccccc34)[C@@H]2C(=O)O)ccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is UWSKVDPHZPCSRH-BXQMFEKFSA-N. The full InChI is InChI=1S/C23H21N3O4.C22H25N3O4.C21H24N4O3.C20H19F3N4O3/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;1-3-14-5-4-6-16(10-14)13(2)9-19(26)25-20(22(28)29)17(21(25)27)11-15-7-8-24-18(23)12-15;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;1-11-14(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/h1-7,10-11,13,18,21H,8-9,12H2,(H2,24,25)(H,29,30);4-8,10,12-13,17,20H,3,9,11H2,1-2H3,(H2,23,24)(H,28,29);4-10,12,16-17,19H,2-3,11H2,1H3,(H2,22,23)(H,24,28)(H,26,27);2-8,10,14,16-17H,1,9H2,(H2,24,25)(H,26,30)(H,28,29)/t18-,21+;13-,17+,20-;16-,17+,19-;14-,16-,17-/m1000/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-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]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 1599.74 g/mol, XLogP of 10.92, 24 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-ethylphenyl)butanoyl]-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-[[(1S)-2,2,2-trifluoro-1-phenylethyl]carbamoyl]azetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3-naphthalen-1-ylpropanoyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 161214882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).