(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

C54H58N8O13S2 — CID 118954286

About (12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid

(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (PubChem CID 118954286) has the molecular formula C54H58N8O13S2 and a molecular weight of 1091.23 g/mol. Its IUPAC name is (12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]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: (12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid
• PubChem CID: 118954286
• Molecular Formula: C54H58N8O13S2
• Molecular Weight: 1091.23 g/mol
• Exact Mass: 1090.36
• IUPAC Name: (12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]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]3[C@H](S(=O)(=O)O)N4)cc(NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(C)(C)S)c1)NC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C54H58N8O13S2/c1-54(2,76)14-13-47(63)56-25-48(64)57-26-49(65)58-27-50(66)59-34-16-30(28-74-45-22-38-36(20-43(45)72-3)52(67)61-35(24-55-38)18-32-9-5-7-11-40(32)61)15-31(17-34)29-75-46-23-39-37(21-44(46)73-4)53(68)62-41-12-8-6-10-33(41)19-42(62)51(60-39)77(69,70)71/h5-12,15-17,20-23,35,42,51,55,60,76H,13-14,18-19,24-29H2,1-4H3,(H,56,63)(H,57,64)(H,58,65)(H,59,66)(H,69,70,71)/t35-,42-,51-/m0/s1
• InChIKey: MSTOBJRQQIHPSO-BTPCZYTPSA-N
• XLogP: 4.85
• TPSA: 272.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.23
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]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 (12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid (CID 118954286) is (12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]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 (12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]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 (12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]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]3[C@H](S(=O)(=O)O)N4)cc(NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(C)(C)S)c1)NC[C@@H]1Cc3ccccc3N1C2=O.

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

The InChIKey is MSTOBJRQQIHPSO-BTPCZYTPSA-N. The full InChI is InChI=1S/C54H58N8O13S2/c1-54(2,76)14-13-47(63)56-25-48(64)57-26-49(65)58-27-50(66)59-34-16-30(28-74-45-22-38-36(20-43(45)72-3)52(67)61-35(24-55-38)18-32-9-5-7-11-40(32)61)15-31(17-34)29-75-46-23-39-37(21-44(46)73-4)53(68)62-41-12-8-6-10-33(41)19-42(62)51(60-39)77(69,70)71/h5-12,15-17,20-23,35,42,51,55,60,76H,13-14,18-19,24-29H2,1-4H3,(H,56,63)(H,57,64)(H,58,65)(H,59,66)(H,69,70,71)/t35-,42-,51-/m0/s1.

What are the key properties of (12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepine-12-sulfonic acid?

(12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]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 1091.23 g/mol, XLogP of 4.85, 19 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[2-[[2-[[2-[(4-methyl-4-sulfanylpentanoyl)amino]acetyl]amino]acetyl]amino]acetyl]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 118954286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).