(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C40H41N7O10S2 — CID 138533553

About (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 138533553) has the molecular formula C40H41N7O10S2 and a molecular weight of 843.94 g/mol. Its IUPAC name is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 138533553
• Molecular Formula: C40H41N7O10S2
• Molecular Weight: 843.94 g/mol
• Exact Mass: 843.24
• IUPAC Name: (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN1C=CC(CCCc2ccc(/C=C/C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)[C@@H]4SC3)cc2)C=C1C(=O)Nc1ccc(O)c(O)c1
• InChI: InChI=1S/C40H41N7O10S2/c1-40(2,38(55)56)57-45-30(26-20-59-39(41)43-26)34(51)44-31-35(52)47-32(37(53)54)24(19-58-36(31)47)12-11-22-9-7-21(8-10-22)5-4-6-23-15-16-46(3)27(17-23)33(50)42-25-13-14-28(48)29(49)18-25/h7-18,20,23,31,36,48-49H,4-6,19H2,1-3H3,(H2,41,43)(H,42,50)(H,44,51)(H,53,54)(H,55,56)/b12-11+,45-30-/t23?,31-,36+/m1/s1
• InChIKey: MKXWHVZQYTZTEB-JKSCBEPXSA-N
• XLogP: 4.09
• TPSA: 257.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.94
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 138533553) is (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN1C=CC(CCCc2ccc(/C=C/C3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c5csc(N)n5)[C@@H]4SC3)cc2)C=C1C(=O)Nc1ccc(O)c(O)c1.

What is the InChIKey of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MKXWHVZQYTZTEB-JKSCBEPXSA-N. The full InChI is InChI=1S/C40H41N7O10S2/c1-40(2,38(55)56)57-45-30(26-20-59-39(41)43-26)34(51)44-31-35(52)47-32(37(53)54)24(19-58-36(31)47)12-11-22-9-7-21(8-10-22)5-4-6-23-15-16-46(3)27(17-23)33(50)42-25-13-14-28(48)29(49)18-25/h7-18,20,23,31,36,48-49H,4-6,19H2,1-3H3,(H2,41,43)(H,42,50)(H,44,51)(H,53,54)(H,55,56)/b12-11+,45-30-/t23?,31-,36+/m1/s1.

What are the key properties of (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 843.94 g/mol, XLogP of 4.09, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(E)-2-[4-[3-[2-[(3,4-dihydroxyphenyl)carbamoyl]-1-methyl-4H-pyridin-4-yl]propyl]phenyl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 138533553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).