3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid

C40H36F5N7O10 — CID 123381522

About 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid

3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid (PubChem CID 123381522) has the molecular formula C40H36F5N7O10 and a molecular weight of 869.76 g/mol. Its IUPAC name is 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid
• PubChem CID: 123381522
• Molecular Formula: C40H36F5N7O10
• Molecular Weight: 869.76 g/mol
• Exact Mass: 869.24
• IUPAC Name: 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid
• SMILES: CC(NC(=O)N1C(C(=O)O)C(Cc2ccc(-c3ccc(C(NC(=O)N4C(=O)C(Cc5ccnc(N)c5)C4C(=O)O)C(F)(F)F)cc3)nc2)C1(C)O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C40H36F5N7O10/c1-18(23-8-10-27-28(16-23)62-40(44,45)61-27)49-37(59)52-31(35(56)57)25(38(52,2)60)14-20-3-9-26(48-17-20)21-4-6-22(7-5-21)32(39(41,42)43)50-36(58)51-30(34(54)55)24(33(51)53)13-19-11-12-47-29(46)15-19/h3-12,15-18,24-25,30-32,60H,13-14H2,1-2H3,(H2,46,47)(H,49,59)(H,50,58)(H,54,55)(H,56,57)
• InChIKey: ZITALDYDHGSEMS-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 246.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.76
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid?

The IUPAC name of 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid (CID 123381522) is 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid.

What is the SMILES notation for 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid?

The canonical SMILES for 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid is CC(NC(=O)N1C(C(=O)O)C(Cc2ccc(-c3ccc(C(NC(=O)N4C(=O)C(Cc5ccnc(N)c5)C4C(=O)O)C(F)(F)F)cc3)nc2)C1(C)O)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid?

The InChIKey is ZITALDYDHGSEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36F5N7O10/c1-18(23-8-10-27-28(16-23)62-40(44,45)61-27)49-37(59)52-31(35(56)57)25(38(52,2)60)14-20-3-9-26(48-17-20)21-4-6-22(7-5-21)32(39(41,42)43)50-36(58)51-30(34(54)55)24(33(51)53)13-19-11-12-47-29(46)15-19/h3-12,15-18,24-25,30-32,60H,13-14H2,1-2H3,(H2,46,47)(H,49,59)(H,50,58)(H,54,55)(H,56,57).

What are the key properties of 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid?

3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid has a molecular weight of 869.76 g/mol, XLogP of 4.62, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[1-[[3-[(2-amino-4-pyridinyl)methyl]-2-carboxy-4-oxoazetidine-1-carbonyl]amino]-2,2,2-trifluoroethyl]phenyl]-3-pyridinyl]methyl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-hydroxy-4-methylazetidine-2-carboxylic acid is sourced from PubChem (CID 123381522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).