4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

C108H110N14O26S4 — CID 160510454

About 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate

4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 160510454) has the molecular formula C108H110N14O26S4 and a molecular weight of 2148.41 g/mol. Its IUPAC name is 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 160510454
• Molecular Formula: C108H110N14O26S4
• Molecular Weight: 2148.41 g/mol
• Exact Mass: 2146.66
• IUPAC Name: 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=CCOC(=O)N1c2cc(OCc3cccc(COc4cc5c(cc4OC)C(=O)N4CC=C(c6ccc(S(=O)(=O)NC)cc6)C[C@H]4C(OC)N5C(=O)OCC=C)n3)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1OC.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(COc6cc7c(cc6OC)C(=O)N6CC=C(c8ccc(S(=O)(=O)NC)cc8)C[C@H]6C=N7)n5)cc4N=C[C@@H]3C2)cc1
• InChI: InChI=1S/C59H63N7O16S2.C49H47N7O10S2/c1-9-26-79-58(69)65-46-32-52(50(75-5)30-44(46)54(67)63-24-22-38(28-48(63)56(65)77-7)36-14-18-42(19-15-36)83(71,72)60-3)81-34-40-12-11-13-41(62-40)35-82-53-33-47-45(31-51(53)76-6)55(68)64-25-23-39(37-16-20-43(21-17-37)84(73,74)61-4)29-49(64)57(78-8)66(47)59(70)80-27-10-2;1-50-67(59,60)38-12-8-30(9-13-38)32-16-18-55-36(20-32)26-52-42-24-46(44(63-3)22-40(42)48(55)57)65-28-34-6-5-7-35(54-34)29-66-47-25-43-41(23-45(47)64-4)49(58)56-19-17-33(21-37(56)27-53-43)31-10-14-39(15-11-31)68(61,62)51-2/h9-23,30-33,48-49,56-57,60-61H,1-2,24-29,34-35H2,3-8H3;5-17,22-27,36-37,50-51H,18-21,28-29H2,1-4H3/t48-,49-,56?,57?;36-,37-/m00/s1
• InChIKey: QSZCFPDUXAUIJI-BNXOXMGSSA-N
• XLogP: 13.00
• TPSA: 467.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2148.41
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 160510454) is 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is C=CCOC(=O)N1c2cc(OCc3cccc(COc4cc5c(cc4OC)C(=O)N4CC=C(c6ccc(S(=O)(=O)NC)cc6)C[C@H]4C(OC)N5C(=O)OCC=C)n3)c(OC)cc2C(=O)N2CC=C(c3ccc(S(=O)(=O)NC)cc3)C[C@H]2C1OC.CNS(=O)(=O)c1ccc(C2=CCN3C(=O)c4cc(OC)c(OCc5cccc(COc6cc7c(cc6OC)C(=O)N6CC=C(c8ccc(S(=O)(=O)NC)cc8)C[C@H]6C=N7)n5)cc4N=C[C@@H]3C2)cc1.

What is the InChIKey of 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is QSZCFPDUXAUIJI-BNXOXMGSSA-N. The full InChI is InChI=1S/C59H63N7O16S2.C49H47N7O10S2/c1-9-26-79-58(69)65-46-32-52(50(75-5)30-44(46)54(67)63-24-22-38(28-48(63)56(65)77-7)36-14-18-42(19-15-36)83(71,72)60-3)81-34-40-12-11-13-41(62-40)35-82-53-33-47-45(31-51(53)76-6)55(68)64-25-23-39(37-16-20-43(21-17-37)84(73,74)61-4)29-49(64)57(78-8)66(47)59(70)80-27-10-2;1-50-67(59,60)38-12-8-30(9-13-38)32-16-18-55-36(20-32)26-52-42-24-46(44(63-3)22-40(42)48(55)57)65-28-34-6-5-7-35(54-34)29-66-47-25-43-41(23-45(47)64-4)49(58)56-19-17-33(21-37(56)27-53-43)31-10-14-39(15-11-31)68(61,62)51-2/h9-23,30-33,48-49,56-57,60-61H,1-2,24-29,34-35H2,3-8H3;5-17,22-27,36-37,50-51H,18-21,28-29H2,1-4H3/t48-,49-,56?,57?;36-,37-/m00/s1.

What are the key properties of 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate?

4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 2148.41 g/mol, XLogP of 13.00, 34 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6aS)-3-[[6-[[(6aS)-2-methoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2-methoxy-12-oxo-7,10-dihydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-8-yl]-N-methylbenzenesulfonamide;prop-2-enyl (6aS)-3-[[6-[[(6aS)-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-5-prop-2-enoxycarbonyl-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-2-pyridinyl]methoxy]-2,6-dimethoxy-8-[4-(methylsulfamoyl)phenyl]-12-oxo-6,6a,7,10-tetrahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 160510454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).