(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

C47H42N6O12S2 — CID 59312476

IUPAC(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc5ncccc5c4)C[C@H]1C(S(=O)(=O)O)N3)NC(OOOS)[C@@H]1CC(c3ccc4ncccc4c3)=CN1C2=O
InChIInChI=1S/C47H42N6O12S2/c1-59-40-20-32-36(50-44(63-64-65-66)38-18-30(24-52(38)46(32)54)26-8-10-34-28(16-26)6-3-12-48-34)22-42(40)61-14-5-15-62-43-23-37-33(21-41(43)60-2)47(55)53-25-31(19-39(53)45(51-37)67(56,57)58)27-9-11-35-29(17-27)7-4-13-49-35/h3-4,6-13,16-17,20-25,38-39,44-45,50-51,66H,5,14-15,18-19H2,1-2H3,(H,56,57,58)/t38-,39-,44?,45?/m0/s1
InChIKeyGTUSFQZWRYGBDL-DSKLKJKHSA-N
MW947.02 g/mol
LogP7.27
Rot. Bonds14

About (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid

(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (PubChem CID 59312476) has the molecular formula C47H42N6O12S2 and a molecular weight of 947.02 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.

Molecular Properties

Compound Name(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
PubChem CID59312476
Molecular FormulaC47H42N6O12S2
Molecular Weight947.02 g/mol
Exact Mass946.23
IUPAC Name(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc5ncccc5c4)C[C@H]1C(S(=O)(=O)O)N3)NC(OOOS)[C@@H]1CC(c3ccc4ncccc4c3)=CN1C2=O
InChIInChI=1S/C47H42N6O12S2/c1-59-40-20-32-36(50-44(63-64-65-66)38-18-30(24-52(38)46(32)54)26-8-10-34-28(16-26)6-3-12-48-34)22-42(40)61-14-5-15-62-43-23-37-33(21-41(43)60-2)47(55)53-25-31(19-39(53)45(51-37)67(56,57)58)27-9-11-35-29(17-27)7-4-13-49-35/h3-4,6-13,16-17,20-25,38-39,44-45,50-51,66H,5,14-15,18-19H2,1-2H3,(H,56,57,58)/t38-,39-,44?,45?/m0/s1
InChIKeyGTUSFQZWRYGBDL-DSKLKJKHSA-N
XLogP7.27
TPSA209.44 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.02
LogP ≤ 57.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The IUPAC name of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (CID 59312476) is (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.
What is the SMILES notation for (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The canonical SMILES for (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc5ncccc5c4)C[C@H]1C(S(=O)(=O)O)N3)NC(OOOS)[C@@H]1CC(c3ccc4ncccc4c3)=CN1C2=O.
What is the InChIKey of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The InChIKey is GTUSFQZWRYGBDL-DSKLKJKHSA-N. The full InChI is InChI=1S/C47H42N6O12S2/c1-59-40-20-32-36(50-44(63-64-65-66)38-18-30(24-52(38)46(32)54)26-8-10-34-28(16-26)6-3-12-48-34)22-42(40)61-14-5-15-62-43-23-37-33(21-41(43)60-2)47(55)53-25-31(19-39(53)45(51-37)67(56,57)58)27-9-11-35-29(17-27)7-4-13-49-35/h3-4,6-13,16-17,20-25,38-39,44-45,50-51,66H,5,14-15,18-19H2,1-2H3,(H,56,57,58)/t38-,39-,44?,45?/m0/s1.
What are the key properties of (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
(6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid has a molecular weight of 947.02 g/mol, XLogP of 7.27, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[[(6aS)-2-methoxy-11-oxo-8-quinolin-6-yl-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-11-oxo-8-quinolin-6-yl-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is sourced from PubChem (CID 59312476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).