(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate

C101H100Cl2F2N10O24 — CID 158837623

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate (PubChem CID 158837623) has the molecular formula C101H100Cl2F2N10O24 and a molecular weight of 1946.86 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
• PubChem CID: 158837623
• Molecular Formula: C101H100Cl2F2N10O24
• Molecular Weight: 1946.86 g/mol
• Exact Mass: 1944.63
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
• SMILES: CC(C)OC(=O)[C@@H]1[C@@H](Cc2ccc(Cl)nc2)C(=O)N1C(=O)C[C@H](C)c1ccc2c(c1)OC(C)(F)O2.COc1cccc(C(CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)c2cccc(OC)c2)c1.COc1ccccc1C(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccc1OC.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2cncc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(C)(F)O2
• InChI: InChI=1S/2C27H27N3O6.C25H26ClFN2O6.C22H20ClFN2O6/c1-35-19-7-3-5-17(13-19)21(18-6-4-8-20(14-18)36-2)15-24(31)30-25(27(33)34)22(26(30)32)11-16-9-10-29-23(28)12-16;1-35-21-9-5-3-7-17(21)19(18-8-4-6-10-22(18)36-2)15-24(31)30-25(27(33)34)20(26(30)32)13-16-11-12-29-23(28)14-16;1-13(2)33-24(32)22-17(10-15-5-8-20(26)28-12-15)23(31)29(22)21(30)9-14(3)16-6-7-18-19(11-16)35-25(4,27)34-18;1-11(13-3-4-16-17(8-13)32-22(2,24)31-16)5-18(27)26-19(21(29)30)15(20(26)28)7-12-6-14(23)10-25-9-12/h3-10,12-14,21-22,25H,11,15H2,1-2H3,(H2,28,29)(H,33,34);3-12,14,19-20,25H,13,15H2,1-2H3,(H2,28,29)(H,33,34);5-8,11-14,17,22H,9-10H2,1-4H3;3-4,6,8-11,15,19H,5,7H2,1-2H3,(H,29,30)/t22-,25+;20-,25+;14-,17+,22-,25?;11-,15+,19-,22?/m1100/s1
• InChIKey: IXVJMYYXFXXVIZ-LGXHKVQMSA-N
• XLogP: 13.28
• TPSA: 465.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 31
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1946.86
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate (CID 158837623) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate is CC(C)OC(=O)[C@@H]1[C@@H](Cc2ccc(Cl)nc2)C(=O)N1C(=O)C[C@H](C)c1ccc2c(c1)OC(C)(F)O2.COc1cccc(C(CC(=O)N2C(=O)[C@H](Cc3ccnc(N)c3)[C@H]2C(=O)O)c2cccc(OC)c2)c1.COc1ccccc1C(CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)O)c1ccccc1OC.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2cncc(Cl)c2)[C@H]1C(=O)O)c1ccc2c(c1)OC(C)(F)O2.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate?

The InChIKey is IXVJMYYXFXXVIZ-LGXHKVQMSA-N. The full InChI is InChI=1S/2C27H27N3O6.C25H26ClFN2O6.C22H20ClFN2O6/c1-35-19-7-3-5-17(13-19)21(18-6-4-8-20(14-18)36-2)15-24(31)30-25(27(33)34)22(26(30)32)11-16-9-10-29-23(28)12-16;1-35-21-9-5-3-7-17(21)19(18-8-4-6-10-22(18)36-2)15-24(31)30-25(27(33)34)20(26(30)32)13-16-11-12-29-23(28)14-16;1-13(2)33-24(32)22-17(10-15-5-8-20(26)28-12-15)23(31)29(22)21(30)9-14(3)16-6-7-18-19(11-16)35-25(4,27)34-18;1-11(13-3-4-16-17(8-13)32-22(2,24)31-16)5-18(27)26-19(21(29)30)15(20(26)28)7-12-6-14(23)10-25-9-12/h3-10,12-14,21-22,25H,11,15H2,1-2H3,(H2,28,29)(H,33,34);3-12,14,19-20,25H,13,15H2,1-2H3,(H2,28,29)(H,33,34);5-8,11-14,17,22H,9-10H2,1-4H3;3-4,6,8-11,15,19H,5,7H2,1-2H3,(H,29,30)/t22-,25+;20-,25+;14-,17+,22-,25?;11-,15+,19-,22?/m1100/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 1946.86 g/mol, XLogP of 13.28, 31 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(2-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3,3-bis(3-methoxyphenyl)propanoyl]-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylic acid;propan-2-yl (2S,3R)-3-[(6-chloro-3-pyridinyl)methyl]-1-[(3S)-3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 158837623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).