3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane

C121H126N12O27 — CID 161328300

About 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane

3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane (PubChem CID 161328300) has the molecular formula C121H126N12O27 and a molecular weight of 2180.40 g/mol. Its IUPAC name is 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane.

Molecular Properties

• Compound Name: 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane
• PubChem CID: 161328300
• Molecular Formula: C121H126N12O27
• Molecular Weight: 2180.40 g/mol
• Exact Mass: 2178.89
• IUPAC Name: 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane
• SMILES: C.C.C.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(C(=O)CCC(=O)NCC(=O)CCC(=O)NCCC(=O)O)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(C(=O)CCC(=O)NCC(=O)CCC(=O)NCCC(=O)ON3C(=O)CCC3=O)c1)CC[C@@H]1Cc3ccccc3N1C2=O.O=C1CCC(=O)N1O
• InChI: InChI=1S/C59H56N6O13.C55H53N5O11.C4H5NO3.3CH4/c1-34-21-45-46(61-30-42-26-39-8-4-6-10-48(39)64(42)59(45)74)29-50(34)76-32-35-22-36(33-77-52-27-37-11-12-41-25-38-7-3-5-9-47(38)63(41)58(73)44(37)28-51(52)75-2)24-40(23-35)49(67)14-16-54(69)62-31-43(66)13-15-53(68)60-20-19-57(72)78-65-55(70)17-18-56(65)71;1-32-19-43-44(57-28-40-24-37-8-4-6-10-46(37)60(40)55(43)68)27-48(32)70-30-33-20-34(22-38(21-33)47(62)14-16-52(64)58-29-41(61)13-15-51(63)56-18-17-53(65)66)31-71-50-25-35-11-12-39-23-36-7-3-5-9-45(36)59(39)54(67)42(35)26-49(50)69-2;6-3-1-2-4(7)5(3)8;;;/h3-10,21-24,27-30,41-42H,11-20,25-26,31-33H2,1-2H3,(H,60,68)(H,62,69);3-10,19-22,25-28,39-40H,11-18,23-24,29-31H2,1-2H3,(H,56,63)(H,58,64)(H,65,66);8H,1-2H2;3*1H4/t41-,42+;39-,40+;;;;/m11..../s1
• InChIKey: VLBMZAIXGLRWCX-XYLYQCLLSA-N
• XLogP: 14.93
• TPSA: 504.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 39
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2180.40
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane?

The IUPAC name of 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane (CID 161328300) is 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane.

What is the SMILES notation for 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane?

The canonical SMILES for 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane is C.C.C.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(C(=O)CCC(=O)NCC(=O)CCC(=O)NCCC(=O)O)c1)CC[C@@H]1Cc3ccccc3N1C2=O.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(C(=O)CCC(=O)NCC(=O)CCC(=O)NCCC(=O)ON3C(=O)CCC3=O)c1)CC[C@@H]1Cc3ccccc3N1C2=O.O=C1CCC(=O)N1O.

What is the InChIKey of 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane?

The InChIKey is VLBMZAIXGLRWCX-XYLYQCLLSA-N. The full InChI is InChI=1S/C59H56N6O13.C55H53N5O11.C4H5NO3.3CH4/c1-34-21-45-46(61-30-42-26-39-8-4-6-10-48(39)64(42)59(45)74)29-50(34)76-32-35-22-36(33-77-52-27-37-11-12-41-25-38-7-3-5-9-47(38)63(41)58(73)44(37)28-51(52)75-2)24-40(23-35)49(67)14-16-54(69)62-31-43(66)13-15-53(68)60-20-19-57(72)78-65-55(70)17-18-56(65)71;1-32-19-43-44(57-28-40-24-37-8-4-6-10-46(37)60(40)55(43)68)27-48(32)70-30-33-20-34(22-38(21-33)47(62)14-16-52(64)58-29-41(61)13-15-51(63)56-18-17-53(65)66)31-71-50-25-35-11-12-39-23-36-7-3-5-9-45(36)59(39)54(67)42(35)26-49(50)69-2;6-3-1-2-4(7)5(3)8;;;/h3-10,21-24,27-30,41-42H,11-20,25-26,31-33H2,1-2H3,(H,60,68)(H,62,69);3-10,19-22,25-28,39-40H,11-18,23-24,29-31H2,1-2H3,(H,56,63)(H,58,64)(H,65,66);8H,1-2H2;3*1H4/t41-,42+;39-,40+;;;;/m11..../s1.

What are the key properties of 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane?

3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane has a molecular weight of 2180.40 g/mol, XLogP of 14.93, 39 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoic acid;(2,5-dioxopyrrolidin-1-yl) 3-[[5-[[4-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-oxobutanoyl]amino]-4-oxopentanoyl]amino]propanoate;1-hydroxypyrrolidine-2,5-dione;methane is sourced from PubChem (CID 161328300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).