[(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium

C36H43N4O11S+ — CID 59127021

About [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium

[(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium (PubChem CID 59127021) has the molecular formula C36H43N4O11S+ and a molecular weight of 739.82 g/mol. Its IUPAC name is [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium.

Molecular Properties

• Compound Name: [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium
• PubChem CID: 59127021
• Molecular Formula: C36H43N4O11S+
• Molecular Weight: 739.82 g/mol
• Exact Mass: 739.26
• IUPAC Name: [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium
• SMILES: C=[O+]C(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)O)nc4c(S(C)(=O)=O)cccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C36H42N4O11S/c1-49-34(45)36-19-21(36)11-6-4-3-5-7-15-25(38-35(46)51-22-12-8-9-13-22)32(42)40-20-23(17-27(40)31(41)39-36)50-28-18-26(33(43)44)37-30-24(28)14-10-16-29(30)52(2,47)48/h6,10-11,14,16,18,21-23,25,27H,1,3-5,7-9,12-13,15,17,19-20H2,2H3,(H2-,38,39,41,43,44,46)/p+1/b11-6-/t21?,23-,25+,27+,36-/m1/s1
• InChIKey: YHHVLQXQLRLENS-UZDGBKDSSA-O
• XLogP: 3.01
• TPSA: 209.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.82
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?

The IUPAC name of [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium (CID 59127021) is [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium.

What is the SMILES notation for [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?

The canonical SMILES for [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium is C=[O+]C(=O)[C@@]12CC1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(C(=O)O)nc4c(S(C)(=O)=O)cccc34)C[C@H]1C(=O)N2.

What is the InChIKey of [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?

The InChIKey is YHHVLQXQLRLENS-UZDGBKDSSA-O. The full InChI is InChI=1S/C36H42N4O11S/c1-49-34(45)36-19-21(36)11-6-4-3-5-7-15-25(38-35(46)51-22-12-8-9-13-22)32(42)40-20-23(17-27(40)31(41)39-36)50-28-18-26(33(43)44)37-30-24(28)14-10-16-29(30)52(2,47)48/h6,10-11,14,16,18,21-23,25,27H,1,3-5,7-9,12-13,15,17,19-20H2,2H3,(H2-,38,39,41,43,44,46)/p+1/b11-6-/t21?,23-,25+,27+,36-/m1/s1.

What are the key properties of [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium?

[(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium has a molecular weight of 739.82 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,7Z,14S,18R)-18-(2-carboxy-8-methylsulfonylquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-methylideneoxidanium is sourced from PubChem (CID 59127021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).