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

C41H38F2N4O12S2 — CID 59312457

IUPAC(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(F)cc4)C[C@H]1C(S(=O)(=O)O)N3)NC(OOOS)[C@@H]1CC(c3ccc(F)cc3)=CN1C2=O
InChIInChI=1S/C41H38F2N4O12S2/c1-53-34-16-28-30(44-38(57-58-59-60)32-14-24(20-46(32)40(28)48)22-4-8-26(42)9-5-22)18-36(34)55-12-3-13-56-37-19-31-29(17-35(37)54-2)41(49)47-21-25(23-6-10-27(43)11-7-23)15-33(47)39(45-31)61(50,51)52/h4-11,16-21,32-33,38-39,44-45,60H,3,12-15H2,1-2H3,(H,50,51,52)/t32-,33-,38?,39?/m0/s1
InChIKeyRRTJDMBYXKKLJI-HGYGXBKJSA-N
MW880.90 g/mol
LogP6.46
Rot. Bonds14

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

(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (PubChem CID 59312457) has the molecular formula C41H38F2N4O12S2 and a molecular weight of 880.90 g/mol. Its IUPAC name is (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.

Molecular Properties

Compound Name(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
PubChem CID59312457
Molecular FormulaC41H38F2N4O12S2
Molecular Weight880.90 g/mol
Exact Mass880.19
IUPAC Name(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid
SMILESCOc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(F)cc4)C[C@H]1C(S(=O)(=O)O)N3)NC(OOOS)[C@@H]1CC(c3ccc(F)cc3)=CN1C2=O
InChIInChI=1S/C41H38F2N4O12S2/c1-53-34-16-28-30(44-38(57-58-59-60)32-14-24(20-46(32)40(28)48)22-4-8-26(42)9-5-22)18-36(34)55-12-3-13-56-37-19-31-29(17-35(37)54-2)41(49)47-21-25(23-6-10-27(43)11-7-23)15-33(47)39(45-31)61(50,51)52/h4-11,16-21,32-33,38-39,44-45,60H,3,12-15H2,1-2H3,(H,50,51,52)/t32-,33-,38?,39?/m0/s1
InChIKeyRRTJDMBYXKKLJI-HGYGXBKJSA-N
XLogP6.46
TPSA183.66 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.90
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The IUPAC name of (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid (CID 59312457) is (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid.
What is the SMILES notation for (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The canonical SMILES for (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is COc1cc2c(cc1OCCCOc1cc3c(cc1OC)C(=O)N1C=C(c4ccc(F)cc4)C[C@H]1C(S(=O)(=O)O)N3)NC(OOOS)[C@@H]1CC(c3ccc(F)cc3)=CN1C2=O.
What is the InChIKey of (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
The InChIKey is RRTJDMBYXKKLJI-HGYGXBKJSA-N. The full InChI is InChI=1S/C41H38F2N4O12S2/c1-53-34-16-28-30(44-38(57-58-59-60)32-14-24(20-46(32)40(28)48)22-4-8-26(42)9-5-22)18-36(34)55-12-3-13-56-37-19-31-29(17-35(37)54-2)41(49)47-21-25(23-6-10-27(43)11-7-23)15-33(47)39(45-31)61(50,51)52/h4-11,16-21,32-33,38-39,44-45,60H,3,12-15H2,1-2H3,(H,50,51,52)/t32-,33-,38?,39?/m0/s1.
What are the key properties of (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid?
(6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid has a molecular weight of 880.90 g/mol, XLogP of 6.46, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[3-[[(6aS)-8-(4-fluorophenyl)-2-methoxy-11-oxo-6-sulfanyloxyperoxy-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-8-(4-fluorophenyl)-2-methoxy-11-oxo-5,6,6a,7-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6-sulfonic acid is sourced from PubChem (CID 59312457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).