methyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanoate

C50H59N5O12 — CID 165069126

About methyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanoate

methyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanoate (PubChem CID 165069126) has the molecular formula C50H59N5O12 and a molecular weight of 922.04 g/mol. Its IUPAC name is methyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanoate.

Molecular Properties

• Compound Name: methyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanoate
• PubChem CID: 165069126
• Molecular Formula: C50H59N5O12
• Molecular Weight: 922.04 g/mol
• Exact Mass: 921.42
• IUPAC Name: methyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanoate
• SMILES: C=C1C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5CC(=C)C[C@H]5C=N6)cc(OCCOCCOCCOCC(=O)NC(CC)CC(=O)OC)c4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C50H59N5O12/c1-7-36(20-48(57)61-6)53-47(56)30-64-11-10-62-8-9-63-12-13-65-39-18-34(28-66-44-22-42-40(16-33(44)4)49(58)54-26-31(2)14-37(54)24-51-42)17-35(19-39)29-67-46-23-43-41(21-45(46)60-5)50(59)55-27-32(3)15-38(55)25-52-43/h16-19,21-25,36-38H,2-3,7-15,20,26-30H2,1,4-6H3,(H,53,56)/t36?,37-,38-/m0/s1
• InChIKey: NWHXBNBUANLSGG-RJHNEXDJSA-N
• XLogP: 6.02
• TPSA: 185.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.04
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanoate?

The IUPAC name of methyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanoate (CID 165069126) is methyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanoate.

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

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

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

The InChIKey is NWHXBNBUANLSGG-RJHNEXDJSA-N. The full InChI is InChI=1S/C50H59N5O12/c1-7-36(20-48(57)61-6)53-47(56)30-64-11-10-62-8-9-63-12-13-65-39-18-34(28-66-44-22-42-40(16-33(44)4)49(58)54-26-31(2)14-37(54)24-51-42)17-35(19-39)29-67-46-23-43-41(21-45(46)60-5)50(59)55-27-32(3)15-38(55)25-52-43/h16-19,21-25,36-38H,2-3,7-15,20,26-30H2,1,4-6H3,(H,53,56)/t36?,37-,38-/m0/s1.

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

methyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanoate has a molecular weight of 922.04 g/mol, XLogP of 6.02, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[2-[2-[2-[2-[3-[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]pentanoate is sourced from PubChem (CID 165069126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).