3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate

C105H108N10O20 — CID 159692811

About 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate

3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 159692811) has the molecular formula C105H108N10O20 and a molecular weight of 1830.07 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 159692811
• Molecular Formula: C105H108N10O20
• Molecular Weight: 1830.07 g/mol
• Exact Mass: 1828.77
• IUPAC Name: 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COC(=O)CCOCCOCCOCCN(C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(C)CCOCCOCCOCCC(=O)O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C53H55N5O10.C52H53N5O10/c1-34-21-42-44(54-30-40-25-37-9-5-7-11-46(37)57(40)52(42)60)28-48(34)67-32-35-22-36(24-39(23-35)56(2)14-16-65-18-20-66-19-17-64-15-13-51(59)63-4)33-68-50-29-45-43(27-49(50)62-3)53(61)58-41(31-55-45)26-38-10-6-8-12-47(38)58;1-33-20-41-43(53-29-39-24-36-8-4-6-10-45(36)56(39)51(41)60)27-47(33)66-31-34-21-35(23-38(22-34)55(2)13-15-64-17-19-65-18-16-63-14-12-50(58)59)32-67-49-28-44-42(26-48(49)62-3)52(61)57-40(30-54-44)25-37-9-5-7-11-46(37)57/h5-12,21-24,27-31,40-41H,13-20,25-26,32-33H2,1-4H3;4-11,20-23,26-30,39-40H,12-19,24-25,31-32H2,1-3H3,(H,58,59)/t40-,41-;39-,40-/m00/s1
• InChIKey: MWPZJKFIZJOUAH-AOSYXMDTSA-N
• XLogP: 15.48
• TPSA: 311.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1830.07
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate (CID 159692811) is 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate is COC(=O)CCOCCOCCOCCN(C)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C=N3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(N(C)CCOCCOCCOCCC(=O)O)c1)N=C[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is MWPZJKFIZJOUAH-AOSYXMDTSA-N. The full InChI is InChI=1S/C53H55N5O10.C52H53N5O10/c1-34-21-42-44(54-30-40-25-37-9-5-7-11-46(37)57(40)52(42)60)28-48(34)67-32-35-22-36(24-39(23-35)56(2)14-16-65-18-20-66-19-17-64-15-13-51(59)63-4)33-68-50-29-45-43(27-49(50)62-3)53(61)58-41(31-55-45)26-38-10-6-8-12-47(38)58;1-33-20-41-43(53-29-39-24-36-8-4-6-10-45(36)56(39)51(41)60)27-47(33)66-31-34-21-35(23-38(22-34)55(2)13-15-64-17-19-65-18-16-63-14-12-50(58)59)32-67-49-28-44-42(26-48(49)62-3)52(61)57-40(30-54-44)25-37-9-5-7-11-46(37)57/h5-12,21-24,27-31,40-41H,13-20,25-26,32-33H2,1-4H3;4-11,20-23,26-30,39-40H,12-19,24-25,31-32H2,1-3H3,(H,58,59)/t40-,41-;39-,40-/m00/s1.

What are the key properties of 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate?

3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1830.07 g/mol, XLogP of 15.48, 40 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoic acid;methyl 3-[2-[2-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 159692811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).