(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate

C60H68N6O14S2 — CID 163838598

About (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate (PubChem CID 163838598) has the molecular formula C60H68N6O14S2 and a molecular weight of 1161.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate
• PubChem CID: 163838598
• Molecular Formula: C60H68N6O14S2
• Molecular Weight: 1161.37 g/mol
• Exact Mass: 1160.42
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate
• SMILES: C=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(N(CCOCCOCCOC)C[C@@](C)(O)SSCCCC(=O)ON3C(=O)CCC3=O)c2)c(OC)cc1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C60H68N6O14S2/c1-60(72,82-81-26-10-15-57(69)80-66-55(67)16-17-56(66)68)38-63(20-21-76-24-25-77-23-22-73-3)43-28-39(36-78-53-33-47(61-2)45(31-51(53)74-4)58(70)64-19-18-41-11-6-8-13-49(41)64)27-40(29-43)37-79-54-34-48-46(32-52(54)75-5)59(71)65-44(35-62-48)30-42-12-7-9-14-50(42)65/h6-9,11-14,27-29,31-34,44,62,72H,2,10,15-26,30,35-38H2,1,3-5H3/t44-,60-/m0/s1
• InChIKey: OJYQGPSKBIPKTC-HESWVRMWSA-N
• XLogP: 8.36
• TPSA: 216.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.37
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate (CID 163838598) is (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate is C=Nc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3CN4)cc(N(CCOCCOCCOC)C[C@@](C)(O)SSCCCC(=O)ON3C(=O)CCC3=O)c2)c(OC)cc1C(=O)N1CCc2ccccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate?

The InChIKey is OJYQGPSKBIPKTC-HESWVRMWSA-N. The full InChI is InChI=1S/C60H68N6O14S2/c1-60(72,82-81-26-10-15-57(69)80-66-55(67)16-17-56(66)68)38-63(20-21-76-24-25-77-23-22-73-3)43-28-39(36-78-53-33-47(61-2)45(31-51(53)74-4)58(70)64-19-18-41-11-6-8-13-49(41)64)27-40(29-43)37-79-54-34-48-46(32-52(54)75-5)59(71)65-44(35-62-48)30-42-12-7-9-14-50(42)65/h6-9,11-14,27-29,31-34,44,62,72H,2,10,15-26,30,35-38H2,1,3-5H3/t44-,60-/m0/s1.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate?

(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate has a molecular weight of 1161.37 g/mol, XLogP of 8.36, 29 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylideneamino)phenoxy]methyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate is sourced from PubChem (CID 163838598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).