2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C34H30N4O13S — CID 88704504

About 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88704504) has the molecular formula C34H30N4O13S and a molecular weight of 734.70 g/mol. Its IUPAC name is 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88704504
• Molecular Formula: C34H30N4O13S
• Molecular Weight: 734.70 g/mol
• Exact Mass: 734.15
• IUPAC Name: 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COC1=C(NC(=O)C(NC(=O)c2coc3cc(O)c(O)cc3c2=O)c2ccc(OCC(=O)O)cc2)CNC=[C+]1.C[C@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12
• InChI: InChI=1S/C26H21N3O10.C8H9NO3S/c1-37-20-6-7-27-10-17(20)28-26(36)23(13-2-4-14(5-3-13)38-12-22(32)33)29-25(35)16-11-39-21-9-19(31)18(30)8-15(21)24(16)34;1-4-6(10)9-5(8(11)12)2-3-13-7(4)9/h2-5,7-9,11,23,27H,10,12H2,1H3,(H4-,28,29,30,31,32,33,34,35,36);2,4,7H,3H2,1H3,(H,11,12)/t;4-,7-/m.0/s1
• InChIKey: JUPBTGKBTUUCHJ-CZISHMTCSA-N
• XLogP: 0.20
• TPSA: 257.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.70
LogP ≤ 5	0.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88704504) is 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC1=C(NC(=O)C(NC(=O)c2coc3cc(O)c(O)cc3c2=O)c2ccc(OCC(=O)O)cc2)CNC=[C+]1.C[C@H]1C(=O)N2C(C(=O)[O-])=CCS[C@@H]12.

What is the InChIKey of 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is JUPBTGKBTUUCHJ-CZISHMTCSA-N. The full InChI is InChI=1S/C26H21N3O10.C8H9NO3S/c1-37-20-6-7-27-10-17(20)28-26(36)23(13-2-4-14(5-3-13)38-12-22(32)33)29-25(35)16-11-39-21-9-19(31)18(30)8-15(21)24(16)34;1-4-6(10)9-5(8(11)12)2-3-13-7(4)9/h2-5,7-9,11,23,27H,10,12H2,1H3,(H4-,28,29,30,31,32,33,34,35,36);2,4,7H,3H2,1H3,(H,11,12)/t;4-,7-/m.0/s1.

What are the key properties of 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 734.70 g/mol, XLogP of 0.20, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[(6,7-dihydroxy-4-oxochromene-3-carbonyl)amino]-2-[(4-methoxy-2,5-dihydro-1H-pyridin-5-ylium-3-yl)amino]-2-oxoethyl]phenoxy]acetic acid;(6S,7S)-7-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88704504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).