(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

C66H84N6O16S4 — CID 144964482

About (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (PubChem CID 144964482) has the molecular formula C66H84N6O16S4 and a molecular weight of 1345.69 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid.

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
• PubChem CID: 144964482
• Molecular Formula: C66H84N6O16S4
• Molecular Weight: 1345.69 g/mol
• Exact Mass: 1344.48
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
• SMILES: CCC(CC)(NC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)O)N3)c1)S(=O)(=O)O)C1CCC1
• InChI: InChI=1S/C66H84N6O16S4/c1-8-66(9-2,46-17-14-18-46)69-61(73)60(91(76,77)78)21-28-89-90-65(3,4)41-70(22-23-85-26-27-86-25-24-82-5)47-30-42(39-87-58-36-51-49(34-56(58)83-6)63(74)71-48(38-67-51)32-44-15-10-12-19-53(44)71)29-43(31-47)40-88-59-37-52-50(35-57(59)84-7)64(75)72-54-20-13-11-16-45(54)33-55(72)62(68-52)92(79,80)81/h10-13,15-16,19-20,29-31,34-37,46,48,55,60,62,67-68H,8-9,14,17-18,21-28,32-33,38-41H2,1-7H3,(H,69,73)(H,76,77,78)(H,79,80,81)/t48-,55-,60?,62?/m0/s1
• InChIKey: WINANDIJZPLGNB-HEDVTVGSSA-N
• XLogP: 9.84
• TPSA: 270.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1345.69
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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 (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

The IUPAC name of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (CID 144964482) is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid.

What is the SMILES notation for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

The canonical SMILES for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid is CCC(CC)(NC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)O)N3)c1)S(=O)(=O)O)C1CCC1.

What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

The InChIKey is WINANDIJZPLGNB-HEDVTVGSSA-N. The full InChI is InChI=1S/C66H84N6O16S4/c1-8-66(9-2,46-17-14-18-46)69-61(73)60(91(76,77)78)21-28-89-90-65(3,4)41-70(22-23-85-26-27-86-25-24-82-5)47-30-42(39-87-58-36-51-49(34-56(58)83-6)63(74)71-48(38-67-51)32-44-15-10-12-19-53(44)71)29-43(31-47)40-88-59-37-52-50(35-57(59)84-7)64(75)72-54-20-13-11-16-45(54)33-55(72)62(68-52)92(79,80)81/h10-13,15-16,19-20,29-31,34-37,46,48,55,60,62,67-68H,8-9,14,17-18,21-28,32-33,38-41H2,1-7H3,(H,69,73)(H,76,77,78)(H,79,80,81)/t48-,55-,60?,62?/m0/s1.

What are the key properties of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid has a molecular weight of 1345.69 g/mol, XLogP of 9.84, 32 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[4-(3-cyclobutylpentan-3-ylamino)-4-oxo-3-sulfobutyl]disulfanyl]-2-methylpropyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid is sourced from PubChem (CID 144964482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).