(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

C60H65N9O21S3 — CID 135259466

About (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]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-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (PubChem CID 135259466) has the molecular formula C60H65N9O21S3 and a molecular weight of 1344.42 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]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-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
• PubChem CID: 135259466
• Molecular Formula: C60H65N9O21S3
• Molecular Weight: 1344.42 g/mol
• Exact Mass: 1343.35
• IUPAC Name: (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)O)N4)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)NCCN3C(=O)CC(S(=O)(=O)O)C3=O)c1)NC(S(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C60H65N9O21S3/c1-31(62-52(71)16-10-9-15-51(70)61-17-18-67-53(72)28-50(60(67)77)91(78,79)80)54(73)63-32(2)55(74)64-37-20-33(29-89-48-26-40-38(24-46(48)87-3)58(75)68-42-13-7-5-11-35(42)22-44(68)56(65-40)92(81,82)83)19-34(21-37)30-90-49-27-41-39(25-47(49)88-4)59(76)69-43-14-8-6-12-36(43)23-45(69)57(66-41)93(84,85)86/h5-8,11-14,19-21,24-27,31-32,44-45,50,56-57,65-66H,9-10,15-18,22-23,28-30H2,1-4H3,(H,61,70)(H,62,71)(H,63,73)(H,64,74)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t31-,32-,44-,45-,50?,56?,57?/m0/s1
• InChIKey: WBQVZRYXDNFPPT-IGOVIDHKSA-N
• XLogP: 2.92
• TPSA: 418.49 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1344.42
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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': 'phthalimide', '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-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]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-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (CID 135259466) is (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]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-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]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-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)O)N4)cc(NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCC(=O)NCCN3C(=O)CC(S(=O)(=O)O)C3=O)c1)NC(S(=O)(=O)O)[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

The InChIKey is WBQVZRYXDNFPPT-IGOVIDHKSA-N. The full InChI is InChI=1S/C60H65N9O21S3/c1-31(62-52(71)16-10-9-15-51(70)61-17-18-67-53(72)28-50(60(67)77)91(78,79)80)54(73)63-32(2)55(74)64-37-20-33(29-89-48-26-40-38(24-46(48)87-3)58(75)68-42-13-7-5-11-35(42)22-44(68)56(65-40)92(81,82)83)19-34(21-37)30-90-49-27-41-39(25-47(49)88-4)59(76)69-43-14-8-6-12-36(43)23-45(69)57(66-41)93(84,85)86/h5-8,11-14,19-21,24-27,31-32,44-45,50,56-57,65-66H,9-10,15-18,22-23,28-30H2,1-4H3,(H,61,70)(H,62,71)(H,63,73)(H,64,74)(H,78,79,80)(H,81,82,83)(H,84,85,86)/t31-,32-,44-,45-,50?,56?,57?/m0/s1.

What are the key properties of (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]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-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]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 1344.42 g/mol, XLogP of 2.92, 24 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-12-sulfo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(2S)-2-[[(2S)-2-[[6-[2-(2,5-dioxo-3-sulfopyrrolidin-1-yl)ethylamino]-6-oxohexanoyl]amino]propanoyl]amino]propanoyl]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 135259466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).