(2,5-dihydroxypyrrol-1-yl) 4-[3-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-8,9,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]-3-methylbutoxy]-4-methylpentanoate

C57H59N5O12 — CID 91542931

About (2,5-dihydroxypyrrol-1-yl) 4-[3-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-8,9,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]-3-methylbutoxy]-4-methylpentanoate

(2,5-dihydroxypyrrol-1-yl) 4-[3-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-8,9,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]-3-methylbutoxy]-4-methylpentanoate (PubChem CID 91542931) has the molecular formula C57H59N5O12 and a molecular weight of 1006.12 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[3-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-8,9,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]-3-methylbutoxy]-4-methylpentanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 4-[3-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-8,9,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]-3-methylbutoxy]-4-methylpentanoate
• PubChem CID: 91542931
• Molecular Formula: C57H59N5O12
• Molecular Weight: 1006.12 g/mol
• Exact Mass: 1005.42
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 4-[3-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-8,9,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]-3-methylbutoxy]-4-methylpentanoate
• SMILES: COc1cc2c(cc1OCc1cc(COC3C=C4N=CC5Cc6ccccc6N5C(=O)C4=CC3OC)cc(OC(C)(C)CCOC(C)(C)CCC(=O)On3c(O)ccc3O)c1)N=CC1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C57H59N5O12/c1-56(2,18-17-53(65)74-62-51(63)15-16-52(62)64)72-20-19-57(3,4)73-40-22-34(32-70-49-28-43-41(26-47(49)68-5)54(66)60-38(30-58-43)24-36-11-7-9-13-45(36)60)21-35(23-40)33-71-50-29-44-42(27-48(50)69-6)55(67)61-39(31-59-44)25-37-12-8-10-14-46(37)61/h7-16,21-23,26-31,38-39,47,49,63-64H,17-20,24-25,32-33H2,1-6H3
• InChIKey: UZHCBYADHPUSQV-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 192.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.12
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[3-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-8,9,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]-3-methylbutoxy]-4-methylpentanoate (CID 91542931) is (2,5-dihydroxypyrrol-1-yl) 4-[3-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-8,9,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]-3-methylbutoxy]-4-methylpentanoate.

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

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[3-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-8,9,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]-3-methylbutoxy]-4-methylpentanoate is COc1cc2c(cc1OCc1cc(COC3C=C4N=CC5Cc6ccccc6N5C(=O)C4=CC3OC)cc(OC(C)(C)CCOC(C)(C)CCC(=O)On3c(O)ccc3O)c1)N=CC1Cc3ccccc3N1C2=O.

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

The InChIKey is UZHCBYADHPUSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H59N5O12/c1-56(2,18-17-53(65)74-62-51(63)15-16-52(62)64)72-20-19-57(3,4)73-40-22-34(32-70-49-28-43-41(26-47(49)68-5)54(66)60-38(30-58-43)24-36-11-7-9-13-45(36)60)21-35(23-40)33-71-50-29-44-42(27-48(50)69-6)55(67)61-39(31-59-44)25-37-12-8-10-14-46(37)61/h7-16,21-23,26-31,38-39,47,49,63-64H,17-20,24-25,32-33H2,1-6H3.

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

(2,5-dihydroxypyrrol-1-yl) 4-[3-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-8,9,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]-3-methylbutoxy]-4-methylpentanoate has a molecular weight of 1006.12 g/mol, XLogP of 8.32, 18 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 4-[3-[3-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]-5-[(8-methoxy-6-oxo-8,9,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]-3-methylbutoxy]-4-methylpentanoate is sourced from PubChem (CID 91542931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).