2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide

C58H79N7O13S — CID 123747633

About 2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide

2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide (PubChem CID 123747633) has the molecular formula C58H79N7O13S and a molecular weight of 1114.37 g/mol. Its IUPAC name is 2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide
• PubChem CID: 123747633
• Molecular Formula: C58H79N7O13S
• Molecular Weight: 1114.37 g/mol
• Exact Mass: 1113.55
• IUPAC Name: 2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide
• SMILES: CC=C1CC2C=Nc3cc(OCc4cc(OCCN(C)CC(C)(C)SCC(=O)NCCOCCOCCOCCOCCCOC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)CC5C=N6)n4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C58H79N7O13S/c1-9-40-24-44-32-60-49-30-53(51(70-7)28-47(49)56(67)64(44)34-40)77-36-42-26-46(27-43(62-42)37-78-54-31-50-48(29-52(54)71-8)57(68)65-35-41(10-2)25-45(65)33-61-50)76-17-13-63(5)39-58(3,4)79-38-55(66)59-12-16-73-19-21-75-23-22-74-20-18-72-15-11-14-69-6/h9-10,26-33,44-45H,11-25,34-39H2,1-8H3,(H,59,66)
• InChIKey: BMHMMFLBWKBZEP-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 202.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.37
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The IUPAC name of 2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide (CID 123747633) is 2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide.

What is the SMILES notation for 2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The canonical SMILES for 2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide is CC=C1CC2C=Nc3cc(OCc4cc(OCCN(C)CC(C)(C)SCC(=O)NCCOCCOCCOCCOCCCOC)cc(COc5cc6c(cc5OC)C(=O)N5CC(=CC)CC5C=N6)n4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of 2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide?

The InChIKey is BMHMMFLBWKBZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H79N7O13S/c1-9-40-24-44-32-60-49-30-53(51(70-7)28-47(49)56(67)64(44)34-40)77-36-42-26-46(27-43(62-42)37-78-54-31-50-48(29-52(54)71-8)57(68)65-35-41(10-2)25-45(65)33-61-50)76-17-13-63(5)39-58(3,4)79-38-55(66)59-12-16-73-19-21-75-23-22-74-20-18-72-15-11-14-69-6/h9-10,26-33,44-45H,11-25,34-39H2,1-8H3,(H,59,66).

What are the key properties of 2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide?

2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide has a molecular weight of 1114.37 g/mol, XLogP of 7.05, 33 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[2,6-bis[(8-ethylidene-2-methoxy-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxymethyl]-4-pyridinyl]oxy]ethyl-methylamino]-2-methylpropan-2-yl]sulfanyl-N-[2-[2-[2-[2-(3-methoxypropoxy)ethoxy]ethoxy]ethoxy]ethyl]acetamide is sourced from PubChem (CID 123747633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).