methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate

C46H51N5O10 — CID 59615989

About methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate

methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate (PubChem CID 59615989) has the molecular formula C46H51N5O10 and a molecular weight of 833.94 g/mol. Its IUPAC name is methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate
• PubChem CID: 59615989
• Molecular Formula: C46H51N5O10
• Molecular Weight: 833.94 g/mol
• Exact Mass: 833.36
• IUPAC Name: methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate
• SMILES: C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)cc(OCCN(C)C(=O)CCC(=O)OC)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C46H51N5O10/c1-7-28-14-32-22-47-37-20-41(39(56-4)18-35(37)45(54)50(32)24-28)60-26-30-13-31(17-34(16-30)59-12-11-49(3)43(52)9-10-44(53)58-6)27-61-42-21-38-36(19-40(42)57-5)46(55)51-25-29(8-2)15-33(51)23-48-38/h7-8,13,16-23,32-33H,9-12,14-15,24-27H2,1-6H3/b28-7+,29-8+/t32-,33-/m0/s1
• InChIKey: JNZGNBBJNMEEDZ-HNYQMOFMSA-N
• XLogP: 6.41
• TPSA: 158.10 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.94
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate?

The IUPAC name of methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate (CID 59615989) is methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate is C/C=C1\C[C@H]2C=Nc3cc(OCc4cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)cc(OCCN(C)C(=O)CCC(=O)OC)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate?

The InChIKey is JNZGNBBJNMEEDZ-HNYQMOFMSA-N. The full InChI is InChI=1S/C46H51N5O10/c1-7-28-14-32-22-47-37-20-41(39(56-4)18-35(37)45(54)50(32)24-28)60-26-30-13-31(17-34(16-30)59-12-11-49(3)43(52)9-10-44(53)58-6)27-61-42-21-38-36(19-40(42)57-5)46(55)51-25-29(8-2)15-33(51)23-48-38/h7-8,13,16-23,32-33H,9-12,14-15,24-27H2,1-6H3/b28-7+,29-8+/t32-,33-/m0/s1.

What are the key properties of methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate?

methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate has a molecular weight of 833.94 g/mol, XLogP of 6.41, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[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]phenoxy]ethyl-methylamino]-4-oxobutanoate is sourced from PubChem (CID 59615989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).