5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid

C46H43N5O9 — CID 149349035

About 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid

5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid (PubChem CID 149349035) has the molecular formula C46H43N5O9 and a molecular weight of 809.88 g/mol. Its IUPAC name is 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid
• PubChem CID: 149349035
• Molecular Formula: C46H43N5O9
• Molecular Weight: 809.88 g/mol
• Exact Mass: 809.31
• IUPAC Name: 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid
• SMILES: COc1cc2c(cc1OCc1cc(COC3C=C4N=NC5Cc6ccccc6N5C(=O)C4=CC3OC)cc(OCCCCC(=O)O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C46H43N5O9/c1-56-39-20-33-35(47-24-31-18-29-9-3-5-11-37(29)50(31)45(33)54)22-41(39)59-25-27-15-28(17-32(16-27)58-14-8-7-13-44(52)53)26-60-42-23-36-34(21-40(42)57-2)46(55)51-38-12-6-4-10-30(38)19-43(51)49-48-36/h3-6,9-12,15-17,20-24,31,40,42-43H,7-8,13-14,18-19,25-26H2,1-2H3,(H,52,53)/t31-,40?,42?,43?/m0/s1
• InChIKey: YFQMOXNVKWVGAX-CLGSDDEGSA-N
• XLogP: 7.30
• TPSA: 161.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.88
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid?

The IUPAC name of 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid (CID 149349035) is 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid.

What is the SMILES notation for 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid?

The canonical SMILES for 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid is COc1cc2c(cc1OCc1cc(COC3C=C4N=NC5Cc6ccccc6N5C(=O)C4=CC3OC)cc(OCCCCC(=O)O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid?

The InChIKey is YFQMOXNVKWVGAX-CLGSDDEGSA-N. The full InChI is InChI=1S/C46H43N5O9/c1-56-39-20-33-35(47-24-31-18-29-9-3-5-11-37(29)50(31)45(33)54)22-41(39)59-25-27-15-28(17-32(16-27)58-14-8-7-13-44(52)53)26-60-42-23-36-34(21-40(42)57-2)46(55)51-38-12-6-4-10-30(38)19-43(51)49-48-36/h3-6,9-12,15-17,20-24,31,40,42-43H,7-8,13-14,18-19,25-26H2,1-2H3,(H,52,53)/t31-,40?,42?,43?/m0/s1.

What are the key properties of 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid?

5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid has a molecular weight of 809.88 g/mol, XLogP of 7.30, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(2-methoxy-13-oxo-2,3,6a,7-tetrahydroindolo[2,1-c][1,2,4]benzotriazepin-3-yl)oxymethyl]phenoxy]pentanoic acid is sourced from PubChem (CID 149349035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).