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

C60H68N6O14S2 — CID 163698784

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

(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate (PubChem CID 163698784) 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-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-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-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate
• PubChem CID: 163698784
• Molecular Formula: C60H68N6O14S2
• Molecular Weight: 1161.37 g/mol
• Exact Mass: 1160.42
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate
• SMILES: COCCOCCOCCN(C[C@@](C)(O)SSCCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1
• InChI: InChI=1S/C60H68N6O14S2/c1-60(72,82-81-23-9-14-57(69)80-66-55(67)15-16-56(66)68)37-63(17-18-76-21-22-77-20-19-73-2)42-25-38(35-78-53-31-47-45(29-51(53)74-3)58(70)64-43(33-61-47)27-40-10-5-7-12-49(40)64)24-39(26-42)36-79-54-32-48-46(30-52(54)75-4)59(71)65-44(34-62-48)28-41-11-6-8-13-50(41)65/h5-8,10-13,24-26,29-32,43-44,61-62,72H,9,14-23,27-28,33-37H2,1-4H3/t43-,44-,60-/m0/s1
• InChIKey: JZDRUNSWCLWEEQ-LZHIXZGNSA-N
• XLogP: 7.82
• TPSA: 216.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.37
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-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-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate (CID 163698784) is (2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-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-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-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-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate is COCCOCCOCCN(C[C@@](C)(O)SSCCCC(=O)ON1C(=O)CCC1=O)c1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CN3)c1.

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

The InChIKey is JZDRUNSWCLWEEQ-LZHIXZGNSA-N. The full InChI is InChI=1S/C60H68N6O14S2/c1-60(72,82-81-23-9-14-57(69)80-66-55(67)15-16-56(66)68)37-63(17-18-76-21-22-77-20-19-73-2)42-25-38(35-78-53-31-47-45(29-51(53)74-3)58(70)64-43(33-61-47)27-40-10-5-7-12-49(40)64)24-39(26-42)36-79-54-32-48-46(30-52(54)75-4)59(71)65-44(34-62-48)28-41-11-6-8-13-50(41)65/h5-8,10-13,24-26,29-32,43-44,61-62,72H,9,14-23,27-28,33-37H2,1-4H3/t43-,44-,60-/m0/s1.

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

(2,5-dioxopyrrolidin-1-yl) 4-[[(2S)-1-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-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 7.82, 27 rotatable bonds, 3 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-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-hydroxypropan-2-yl]disulfanyl]butanoate is sourced from PubChem (CID 163698784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).