1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid

C59H71N5O13S3 — CID 164988313

About 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid

1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid (PubChem CID 164988313) has the molecular formula C59H71N5O13S3 and a molecular weight of 1154.44 g/mol. Its IUPAC name is 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid
• PubChem CID: 164988313
• Molecular Formula: C59H71N5O13S3
• Molecular Weight: 1154.44 g/mol
• Exact Mass: 1153.42
• IUPAC Name: 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid
• SMILES: CCC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1)S(=O)(=O)O
• InChI: InChI=1S/C59H71N5O13S3/c1-7-51(65)56(80(68,69)70)16-23-78-79-59(2,3)37-62(17-18-74-21-22-75-20-19-71-4)42-25-38(35-76-54-31-47-45(29-52(54)72-5)57(66)63-43(33-60-47)27-40-12-8-10-14-49(40)63)24-39(26-42)36-77-55-32-48-46(30-53(55)73-6)58(67)64-44(34-61-48)28-41-13-9-11-15-50(41)64/h8-15,24-26,29-32,43-44,56,60-61H,7,16-23,27-28,33-37H2,1-6H3,(H,68,69,70)/t43-,44-,56?/m0/s1
• InChIKey: ABRCIMCRZWCBHM-CDZINOIHSA-N
• XLogP: 9.13
• TPSA: 203.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.44
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid?

The IUPAC name of 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid (CID 164988313) is 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid.

What is the SMILES notation for 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid?

The canonical SMILES for 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid is CCC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1)S(=O)(=O)O.

What is the InChIKey of 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid?

The InChIKey is ABRCIMCRZWCBHM-CDZINOIHSA-N. The full InChI is InChI=1S/C59H71N5O13S3/c1-7-51(65)56(80(68,69)70)16-23-78-79-59(2,3)37-62(17-18-74-21-22-75-20-19-71-4)42-25-38(35-76-54-31-47-45(29-52(54)72-5)57(66)63-43(33-60-47)27-40-12-8-10-14-49(40)63)24-39(26-42)36-77-55-32-48-46(30-53(55)73-6)58(67)64-44(34-61-48)28-41-13-9-11-15-50(41)64/h8-15,24-26,29-32,43-44,56,60-61H,7,16-23,27-28,33-37H2,1-6H3,(H,68,69,70)/t43-,44-,56?/m0/s1.

What are the key properties of 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid?

1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid has a molecular weight of 1154.44 g/mol, XLogP of 9.13, 28 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonic acid is sourced from PubChem (CID 164988313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).