methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C55H69N5O13S — CID 123371169

About methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 123371169) has the molecular formula C55H69N5O13S and a molecular weight of 1040.25 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 123371169
• Molecular Formula: C55H69N5O13S
• Molecular Weight: 1040.25 g/mol
• Exact Mass: 1039.46
• IUPAC Name: methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: CC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)cc(C(C)(C)SCC(=O)NCCOCCOCCOCCOCCC(=O)OC)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C55H69N5O13S/c1-8-36-23-41-29-57-45-27-49(47(65-5)25-43(45)53(63)59(41)31-36)72-33-38-20-39(34-73-50-28-46-44(26-48(50)66-6)54(64)60-32-37(9-2)24-42(60)30-58-46)22-40(21-38)55(3,4)74-35-51(61)56-11-13-69-15-17-71-19-18-70-16-14-68-12-10-52(62)67-7/h8-9,20-22,25-30,41-42H,10-19,23-24,31-35H2,1-7H3,(H,56,61)/t41-,42-/m0/s1
• InChIKey: GMGMYKWYXZAPGP-COCZKOEFSA-N
• XLogP: 7.33
• TPSA: 194.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.25
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 123371169) is methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

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

The canonical SMILES for methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is CC=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)C[C@H]5C=N6)cc(C(C)(C)SCC(=O)NCCOCCOCCOCCOCCC(=O)OC)c4)c(OC)cc3C(=O)N2C1.

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

The InChIKey is GMGMYKWYXZAPGP-COCZKOEFSA-N. The full InChI is InChI=1S/C55H69N5O13S/c1-8-36-23-41-29-57-45-27-49(47(65-5)25-43(45)53(63)59(41)31-36)72-33-38-20-39(34-73-50-28-46-44(26-48(50)66-6)54(64)60-32-37(9-2)24-42(60)30-58-46)22-40(21-38)55(3,4)74-35-51(61)56-11-13-69-15-17-71-19-18-70-16-14-68-12-10-52(62)67-7/h8-9,20-22,25-30,41-42H,10-19,23-24,31-35H2,1-7H3,(H,56,61)/t41-,42-/m0/s1.

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

methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1040.25 g/mol, XLogP of 7.33, 27 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[2-[[2-[2-[3,5-bis[[(6aS)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]propan-2-ylsulfanyl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 123371169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).