2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide

C55H69N5O12S — CID 88949672

About 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 88949672) has the molecular formula C55H69N5O12S and a molecular weight of 1024.25 g/mol. Its IUPAC name is 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 88949672
• Molecular Formula: C55H69N5O12S
• Molecular Weight: 1024.25 g/mol
• Exact Mass: 1023.47
• IUPAC Name: 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)cc(C(C)(C)SCC(=O)NCCOCCOCCOCCOCCC(C)=O)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C55H69N5O12S/c1-8-37-23-42-29-57-46-27-50(48(65-6)25-44(46)53(63)59(42)31-37)71-33-39-20-40(34-72-51-28-47-45(26-49(51)66-7)54(64)60-32-38(9-2)24-43(60)30-58-47)22-41(21-39)55(4,5)73-35-52(62)56-11-13-68-15-17-70-19-18-69-16-14-67-12-10-36(3)61/h8-9,20-22,25-30,42-43H,10-19,23-24,31-35H2,1-7H3,(H,56,62)/b37-8+,38-9+/t42-,43-/m0/s1
• InChIKey: XCAKZKZBJUHEMF-PNCOGHCFSA-N
• XLogP: 7.75
• TPSA: 185.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.25
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 88949672) is 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide is C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)cc(C(C)(C)SCC(=O)NCCOCCOCCOCCOCCC(C)=O)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is XCAKZKZBJUHEMF-PNCOGHCFSA-N. The full InChI is InChI=1S/C55H69N5O12S/c1-8-37-23-42-29-57-46-27-50(48(65-6)25-44(46)53(63)59(42)31-37)71-33-39-20-40(34-72-51-28-47-45(26-49(51)66-7)54(64)60-32-38(9-2)24-43(60)30-58-47)22-41(21-39)55(4,5)73-35-52(62)56-11-13-68-15-17-70-19-18-69-16-14-67-12-10-36(3)61/h8-9,20-22,25-30,42-43H,10-19,23-24,31-35H2,1-7H3,(H,56,62)/b37-8+,38-9+/t42-,43-/m0/s1.

What are the key properties of 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide?

2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 1024.25 g/mol, XLogP of 7.75, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-bis[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]-N-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 88949672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).