benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate

C116H107Cl5N6O20S4 — CID 160655264

About benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate

benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate (PubChem CID 160655264) has the molecular formula C116H107Cl5N6O20S4 and a molecular weight of 2210.69 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate
• PubChem CID: 160655264
• Molecular Formula: C116H107Cl5N6O20S4
• Molecular Weight: 2210.69 g/mol
• Exact Mass: 2206.49
• IUPAC Name: benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate
• SMILES: COC(=O)[C@@H]1[C@@H](Cc2ccc(Cl)s2)C(=O)N1C(=O)C[C@H](C)c1ccccc1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccc(Cl)s2)[C@H]1C(=O)O)c1ccccc1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccc(Cl)s2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(Cl)c2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1.O=C(O)[C@@H]1[C@@H](Cc2ccc(Cl)s2)C(=O)N1C(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H25ClN2O4.C26H24ClNO4S.C24H20ClNO4S.C20H20ClNO4S.C19H18ClNO4S/c1-18(21-10-6-3-7-11-21)14-24(31)30-25(27(33)34-17-19-8-4-2-5-9-19)22(26(30)32)15-20-12-13-29-23(28)16-20;1-17(19-10-6-3-7-11-19)14-23(29)28-24(26(31)32-16-18-8-4-2-5-9-18)21(25(28)30)15-20-12-13-22(27)33-20;25-20-12-11-17(31-20)13-19-22(24(29)30)26(23(19)28)21(27)14-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-12(13-6-4-3-5-7-13)10-17(23)22-18(20(25)26-2)15(19(22)24)11-14-8-9-16(21)27-14;1-11(12-5-3-2-4-6-12)9-16(22)21-17(19(24)25)14(18(21)23)10-13-7-8-15(20)26-13/h2-13,16,18,22,25H,14-15,17H2,1H3;2-13,17,21,24H,14-16H2,1H3;1-12,18-19,22H,13-14H2,(H,29,30);3-9,12,15,18H,10-11H2,1-2H3;2-8,11,14,17H,9-10H2,1H3,(H,24,25)/t18-,22+,25-;17-,21+,24-;19-,22+;12-,15+,18-;11-,14+,17-/m00100/s1
• InChIKey: RKYOGSKXHXYDFM-DEOYXXRKSA-N
• XLogP: 21.65
• TPSA: 353.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.69
LogP ≤ 5	21.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate?

The IUPAC name of benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate (CID 160655264) is benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate.

What is the SMILES notation for benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate?

The canonical SMILES for benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](Cc2ccc(Cl)s2)C(=O)N1C(=O)C[C@H](C)c1ccccc1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccc(Cl)s2)[C@H]1C(=O)O)c1ccccc1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccc(Cl)s2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1.C[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(Cl)c2)[C@H]1C(=O)OCc1ccccc1)c1ccccc1.O=C(O)[C@@H]1[C@@H](Cc2ccc(Cl)s2)C(=O)N1C(=O)CC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate?

The InChIKey is RKYOGSKXHXYDFM-DEOYXXRKSA-N. The full InChI is InChI=1S/C27H25ClN2O4.C26H24ClNO4S.C24H20ClNO4S.C20H20ClNO4S.C19H18ClNO4S/c1-18(21-10-6-3-7-11-21)14-24(31)30-25(27(33)34-17-19-8-4-2-5-9-19)22(26(30)32)15-20-12-13-29-23(28)16-20;1-17(19-10-6-3-7-11-19)14-23(29)28-24(26(31)32-16-18-8-4-2-5-9-18)21(25(28)30)15-20-12-13-22(27)33-20;25-20-12-11-17(31-20)13-19-22(24(29)30)26(23(19)28)21(27)14-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-12(13-6-4-3-5-7-13)10-17(23)22-18(20(25)26-2)15(19(22)24)11-14-8-9-16(21)27-14;1-11(12-5-3-2-4-6-12)9-16(22)21-17(19(24)25)14(18(21)23)10-13-7-8-15(20)26-13/h2-13,16,18,22,25H,14-15,17H2,1H3;2-13,17,21,24H,14-16H2,1H3;1-12,18-19,22H,13-14H2,(H,29,30);3-9,12,15,18H,10-11H2,1-2H3;2-8,11,14,17H,9-10H2,1H3,(H,24,25)/t18-,22+,25-;17-,21+,24-;19-,22+;12-,15+,18-;11-,14+,17-/m00100/s1.

What are the key properties of benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate?

benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate has a molecular weight of 2210.69 g/mol, XLogP of 21.65, 35 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,3R)-3-[(2-chloro-4-pyridinyl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;benzyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylic acid;(2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylic acid;methyl (2S,3R)-3-[(5-chlorothiophen-2-yl)methyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate is sourced from PubChem (CID 160655264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).