N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide

C56H71N7O13 — CID 129170579

About N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide

N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide (PubChem CID 129170579) has the molecular formula C56H71N7O13 and a molecular weight of 1050.22 g/mol. Its IUPAC name is N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide
• PubChem CID: 129170579
• Molecular Formula: C56H71N7O13
• Molecular Weight: 1050.22 g/mol
• Exact Mass: 1049.51
• IUPAC Name: N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide
• SMILES: C/C=C1\CC2C=Nc3cc(OCc4cc(OCCN(CCCC=O)C(=O)CCOCCOCCOCCN5CCOCC5)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C56H71N7O13/c1-5-39-25-43-33-57-48-31-52(50(68-3)29-46(48)55(66)62(43)35-39)75-37-41-27-45(28-42(59-41)38-76-53-32-49-47(30-51(53)69-4)56(67)63-36-40(6-2)26-44(63)34-58-49)74-20-14-61(10-7-8-15-64)54(65)9-16-70-21-23-73-24-22-72-19-13-60-11-17-71-18-12-60/h5-6,15,27-34,43-44H,7-14,16-26,35-38H2,1-4H3/b39-5+,40-6+/t43-,44?/m0/s1
• InChIKey: RNNMYLIFUHPRAU-OEVIYDJXSA-N
• XLogP: 5.97
• TPSA: 201.92 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 28
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.22
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide?

The IUPAC name of N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide (CID 129170579) is N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide.

What is the SMILES notation for N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide?

The canonical SMILES for N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide is C/C=C1\CC2C=Nc3cc(OCc4cc(OCCN(CCCC=O)C(=O)CCOCCOCCOCCN5CCOCC5)cc(COc5cc6c(cc5OC)C(=O)N5C/C(=C/C)C[C@H]5C=N6)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide?

The InChIKey is RNNMYLIFUHPRAU-OEVIYDJXSA-N. The full InChI is InChI=1S/C56H71N7O13/c1-5-39-25-43-33-57-48-31-52(50(68-3)29-46(48)55(66)62(43)35-39)75-37-41-27-45(28-42(59-41)38-76-53-32-49-47(30-51(53)69-4)56(67)63-36-40(6-2)26-44(63)34-58-49)74-20-14-61(10-7-8-15-64)54(65)9-16-70-21-23-73-24-22-72-19-13-60-11-17-71-18-12-60/h5-6,15,27-34,43-44H,7-14,16-26,35-38H2,1-4H3/b39-5+,40-6+/t43-,44?/m0/s1.

What are the key properties of N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide?

N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide has a molecular weight of 1050.22 g/mol, XLogP of 5.97, 28 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(6aS,8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-6-[[(8E)-8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-4-pyridinyl]oxy]ethyl]-3-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]ethoxy]-N-(4-oxobutyl)propanamide is sourced from PubChem (CID 129170579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).