4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide

C85H89N9Na2O20S8 — CID 159637630

About 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide

4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide (PubChem CID 159637630) has the molecular formula C85H89N9Na2O20S8 and a molecular weight of 1859.21 g/mol. Its IUPAC name is 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide.

Molecular Properties

• Compound Name: 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide
• PubChem CID: 159637630
• Molecular Formula: C85H89N9Na2O20S8
• Molecular Weight: 1859.21 g/mol
• Exact Mass: 1857.38
• IUPAC Name: 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide
• SMILES: COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(CC(=O)CCC(C)(C)S)cc4c3)n(C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(CC(=O)CCC(C)(C)S)cc4c3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.O=S(=O)=O.O=S(=O)=S(=O)=S(=O)=O.[Na][Na]
• InChI: InChI=1S/C43H46N4O6S2.C42H43N5O6S2.2Na.O5S3.O3S/c1-43(2,54)16-15-32(48)23-33-20-28-18-29(12-14-39(28)55-33)45-41(50)36-22-30(25-46(36)3)44-40(49)10-7-17-53-38-21-26-11-13-31-19-27-8-5-6-9-35(27)47(31)42(51)34(26)24-37(38)52-4;1-42(2,54)14-13-30(48)20-31-18-26-16-27(11-12-38(26)55-31)45-40(50)35-19-28(24-46(35)3)44-39(49)10-7-15-53-37-22-33-32(21-36(37)52-4)41(51)47-29(23-43-33)17-25-8-5-6-9-34(25)47;;;1-6(2)8(5)7(3)4;1-4(2)3/h5-6,8-9,12,14,18,20-22,24-25,31,54H,7,10-11,13,15-17,19,23H2,1-4H3,(H,44,49)(H,45,50);5-6,8-9,11-12,16,18-19,21-24,29,54H,7,10,13-15,17,20H2,1-4H3,(H,44,49)(H,45,50);;;;/t31-;29-;;;;/m10..../s1
• InChIKey: MPYBYKIVBDUSEV-ZCANHUODSA-N
• XLogP: 13.16
• TPSA: 386.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.21
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide?

The IUPAC name of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide (CID 159637630) is 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide.

What is the SMILES notation for 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide?

The canonical SMILES for 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide is COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(CC(=O)CCC(C)(C)S)cc4c3)n(C)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(CC(=O)CCC(C)(C)S)cc4c3)n(C)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.O=S(=O)=O.O=S(=O)=S(=O)=S(=O)=O.[Na][Na].

What is the InChIKey of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide?

The InChIKey is MPYBYKIVBDUSEV-ZCANHUODSA-N. The full InChI is InChI=1S/C43H46N4O6S2.C42H43N5O6S2.2Na.O5S3.O3S/c1-43(2,54)16-15-32(48)23-33-20-28-18-29(12-14-39(28)55-33)45-41(50)36-22-30(25-46(36)3)44-40(49)10-7-17-53-38-21-26-11-13-31-19-27-8-5-6-9-35(27)47(31)42(51)34(26)24-37(38)52-4;1-42(2,54)14-13-30(48)20-31-18-26-16-27(11-12-38(26)55-31)45-40(50)35-19-28(24-46(35)3)44-39(49)10-7-15-53-37-22-33-32(21-36(37)52-4)41(51)47-29(23-43-33)17-25-8-5-6-9-34(25)47;;;1-6(2)8(5)7(3)4;1-4(2)3/h5-6,8-9,12,14,18,20-22,24-25,31,54H,7,10-11,13,15-17,19,23H2,1-4H3,(H,44,49)(H,45,50);5-6,8-9,11-12,16,18-19,21-24,29,54H,7,10,13-15,17,20H2,1-4H3,(H,44,49)(H,45,50);;;;/t31-;29-;;;;/m10..../s1.

What are the key properties of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide?

4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide has a molecular weight of 1859.21 g/mol, XLogP of 13.16, 28 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;4-[4-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxy]butanoylamino]-1-methyl-N-[2-(5-methyl-2-oxo-5-sulfanylhexyl)-1-benzothiophen-5-yl]pyrrole-2-carboxamide;oxo(disulfonyl)-λ6-sulfane;sodiosodium;sulfur trioxide is sourced from PubChem (CID 159637630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).