(6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-1-methyl-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

C37H34N8O16S2 — CID 88703613

About (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-1-methyl-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-[(7,8-diacetyloxy-1-methyl-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 88703613) has the molecular formula C37H34N8O16S2 and a molecular weight of 910.85 g/mol. Its IUPAC name is (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-1-methyl-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-[(7,8-diacetyloxy-1-methyl-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: 88703613
• Molecular Formula: C37H34N8O16S2
• Molecular Weight: 910.85 g/mol
• Exact Mass: 910.15
• IUPAC Name: (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-1-methyl-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: CO[C@@]1(NC(=O)C(NC(=O)c2cn(C)c3c(OC(C)=O)c(OC(C)=O)ccc3c2=O)c2ccc(OCC(=O)O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]21
• InChI: InChI=1S/C37H34N8O16S2/c1-16(46)60-23-10-9-21-28(30(23)61-17(2)47)43(3)11-22(29(21)52)31(53)38-26(18-5-7-20(8-6-18)59-13-25(50)51)32(54)39-37(58-4)34(57)45-27(33(55)56)19(14-62-35(37)45)15-63-36-40-41-42-44(36)12-24(48)49/h5-11,26,35H,12-15H2,1-4H3,(H,38,53)(H,39,54)(H,48,49)(H,50,51)(H,55,56)/t26?,35-,37+/m1/s1
• InChIKey: NPOQSSCSXMDBOG-HQTTUIGUSA-N
• XLogP: -0.10
• TPSA: 327.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.85
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-1-methyl-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-[(7,8-diacetyloxy-1-methyl-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 88703613) is (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-1-methyl-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-[(7,8-diacetyloxy-1-methyl-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-[(7,8-diacetyloxy-1-methyl-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 CO[C@@]1(NC(=O)C(NC(=O)c2cn(C)c3c(OC(C)=O)c(OC(C)=O)ccc3c2=O)c2ccc(OCC(=O)O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@@H]21.

What is the InChIKey of (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-1-methyl-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 NPOQSSCSXMDBOG-HQTTUIGUSA-N. The full InChI is InChI=1S/C37H34N8O16S2/c1-16(46)60-23-10-9-21-28(30(23)61-17(2)47)43(3)11-22(29(21)52)31(53)38-26(18-5-7-20(8-6-18)59-13-25(50)51)32(54)39-37(58-4)34(57)45-27(33(55)56)19(14-62-35(37)45)15-63-36-40-41-42-44(36)12-24(48)49/h5-11,26,35H,12-15H2,1-4H3,(H,38,53)(H,39,54)(H,48,49)(H,50,51)(H,55,56)/t26?,35-,37+/m1/s1.

What are the key properties of (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-1-methyl-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-[(7,8-diacetyloxy-1-methyl-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 910.85 g/mol, XLogP of -0.10, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7S)-7-[[2-[4-(carboxymethoxy)phenyl]-2-[(7,8-diacetyloxy-1-methyl-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 88703613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).