(6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C34H32N8O14S2 — CID 70488416

About (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70488416) has the molecular formula C34H32N8O14S2 and a molecular weight of 840.81 g/mol. Its IUPAC name is (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70488416
• Molecular Formula: C34H32N8O14S2
• Molecular Weight: 840.81 g/mol
• Exact Mass: 840.15
• IUPAC Name: (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CCn1cc(C(=O)NC(C(=O)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4CC(=O)O)CS[C@@H]32)c2ccc(OCC(=O)O)cc2)c(=O)c2cc(O)c(O)cc21
• InChI: InChI=1S/C34H32N8O14S2/c1-3-40-10-19(27(49)18-8-21(43)22(44)9-20(18)40)28(50)35-25(15-4-6-17(7-5-15)56-12-24(47)48)29(51)36-34(55-2)31(54)42-26(30(52)53)16(13-57-32(34)42)14-58-33-37-38-39-41(33)11-23(45)46/h4-10,25,32,43-44H,3,11-14H2,1-2H3,(H,35,50)(H,36,51)(H,45,46)(H,47,48)(H,52,53)/t25?,32-,34+/m1/s1
• InChIKey: GTQIPKRLWBOOOJ-BCOZHNEGSA-N
• XLogP: -0.06
• TPSA: 314.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.81
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70488416) is (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCn1cc(C(=O)NC(C(=O)N[C@]2(OC)C(=O)N3C(C(=O)O)=C(CSc4nnnn4CC(=O)O)CS[C@@H]32)c2ccc(OCC(=O)O)cc2)c(=O)c2cc(O)c(O)cc21.

What is the InChIKey of (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is GTQIPKRLWBOOOJ-BCOZHNEGSA-N. The full InChI is InChI=1S/C34H32N8O14S2/c1-3-40-10-19(27(49)18-8-21(43)22(44)9-20(18)40)28(50)35-25(15-4-6-17(7-5-15)56-12-24(47)48)29(51)36-34(55-2)31(54)42-26(30(52)53)16(13-57-32(34)42)14-58-33-37-38-39-41(33)11-23(45)46/h4-10,25,32,43-44H,3,11-14H2,1-2H3,(H,35,50)(H,36,51)(H,45,46)(H,47,48)(H,52,53)/t25?,32-,34+/m1/s1.

What are the key properties of (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 840.81 g/mol, XLogP of -0.06, 16 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(1-ethyl-6,7-dihydroxy-4-oxoquinoline-3-carbonyl)amino]acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70488416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).