(2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate

C60H58N6O12 — CID 160629326

About (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate (PubChem CID 160629326) has the molecular formula C60H58N6O12 and a molecular weight of 1055.15 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
• PubChem CID: 160629326
• Molecular Formula: C60H58N6O12
• Molecular Weight: 1055.15 g/mol
• Exact Mass: 1054.41
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=C4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCC(=O)ON3C(=O)CCC3=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C60H58N6O12/c1-34-21-45-39(17-18-43-26-40-11-5-7-13-48(40)64(43)59(45)73)28-51(34)76-32-37-23-38(33-77-53-30-47-46(29-52(53)75-4)60(74)65-44(31-61-47)27-41-12-6-8-14-49(41)65)25-42(24-37)63-58(72)35(2)22-50(67)36(3)62-54(68)15-9-10-16-57(71)78-66-55(69)19-20-56(66)70/h5-8,11-14,17-18,21,23-25,28-31,35-36,43-44H,9-10,15-16,19-20,22,26-27,32-33H2,1-4H3,(H,62,68)(H,63,72)/t35-,36+,43-,44+/m1/s1
• InChIKey: SILHGMUSLOSMOW-UFSVGHQPSA-N
• XLogP: 8.25
• TPSA: 219.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.15
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate (CID 160629326) is (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=C4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCCCC(=O)ON3C(=O)CCC3=O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?

The InChIKey is SILHGMUSLOSMOW-UFSVGHQPSA-N. The full InChI is InChI=1S/C60H58N6O12/c1-34-21-45-39(17-18-43-26-40-11-5-7-13-48(40)64(43)59(45)73)28-51(34)76-32-37-23-38(33-77-53-30-47-46(29-52(53)75-4)60(74)65-44(31-61-47)27-41-12-6-8-14-49(41)65)25-42(24-37)63-58(72)35(2)22-50(67)36(3)62-54(68)15-9-10-16-57(71)78-66-55(69)19-20-56(66)70/h5-8,11-14,17-18,21,23-25,28-31,35-36,43-44H,9-10,15-16,19-20,22,26-27,32-33H2,1-4H3,(H,62,68)(H,63,72)/t35-,36+,43-,44+/m1/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate?

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate has a molecular weight of 1055.15 g/mol, XLogP of 8.25, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 6-[[(2S,5R)-6-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-6-oxohexanoate is sourced from PubChem (CID 160629326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).