3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid

C79H98N10O17S — CID 158162339

IUPAC3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid
SMILESCCOC(=O)CCC(=O)Oc1ccc2c(c1OC(=O)CCCn1cc(CCCC(=O)N(CCSCCC(=O)O)CCN(CCNC(=O)CCCc3cn(CCCC(=O)Oc4ccc5c(c4OC(=O)CCC(=O)OCC)-c4cccc6c4[C@@H](C5)N(C)CC6)nn3)C(=O)CC)nn1)-c1cccc3c1[C@@H](C2)C(C)CC3
InChIInChI=1S/C79H98N10O17S/c1-6-65(91)86(41-37-80-64(90)21-11-17-56-49-88(83-81-56)38-13-23-70(97)103-62-30-28-55-48-61-75-53(35-40-85(61)5)16-10-20-59(75)77(55)79(62)106-73(100)34-32-69(96)102-8-3)42-43-87(44-46-107-45-36-67(93)94)66(92)22-12-18-57-50-89(84-82-57)39-14-24-71(98)105-78-63(104-72(99)33-31-68(95)101-7-2)29-27-54-47-60-51(4)25-26-52-15-9-19-58(74(52)60)76(54)78/h9-10,15-16,19-20,27-30,49-51,60-61H,6-8,11-14,17-18,21-26,31-48H2,1-5H3,(H,80,90)(H,93,94)/t51?,60-,61+/m0/s1
InChIKeySZMBJFLJPWYCAN-UWAAMLTRSA-N
MW1491.77 g/mol
LogP9.52
Rot. Bonds41

About 3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid

3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid (PubChem CID 158162339) has the molecular formula C79H98N10O17S and a molecular weight of 1491.77 g/mol. Its IUPAC name is 3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid
PubChem CID158162339
Molecular FormulaC79H98N10O17S
Molecular Weight1491.77 g/mol
Exact Mass1490.68
IUPAC Name3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid
SMILESCCOC(=O)CCC(=O)Oc1ccc2c(c1OC(=O)CCCn1cc(CCCC(=O)N(CCSCCC(=O)O)CCN(CCNC(=O)CCCc3cn(CCCC(=O)Oc4ccc5c(c4OC(=O)CCC(=O)OCC)-c4cccc6c4[C@@H](C5)N(C)CC6)nn3)C(=O)CC)nn1)-c1cccc3c1[C@@H](C2)C(C)CC3
InChIInChI=1S/C79H98N10O17S/c1-6-65(91)86(41-37-80-64(90)21-11-17-56-49-88(83-81-56)38-13-23-70(97)103-62-30-28-55-48-61-75-53(35-40-85(61)5)16-10-20-59(75)77(55)79(62)106-73(100)34-32-69(96)102-8-3)42-43-87(44-46-107-45-36-67(93)94)66(92)22-12-18-57-50-89(84-82-57)39-14-24-71(98)105-78-63(104-72(99)33-31-68(95)101-7-2)29-27-54-47-60-51(4)25-26-52-15-9-19-58(74(52)60)76(54)78/h9-10,15-16,19-20,27-30,49-51,60-61H,6-8,11-14,17-18,21-26,31-48H2,1-5H3,(H,80,90)(H,93,94)/t51?,60-,61+/m0/s1
InChIKeySZMBJFLJPWYCAN-UWAAMLTRSA-N
XLogP9.52
TPSA329.48 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds41
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001491.77
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid (CID 158162339) is 3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid is CCOC(=O)CCC(=O)Oc1ccc2c(c1OC(=O)CCCn1cc(CCCC(=O)N(CCSCCC(=O)O)CCN(CCNC(=O)CCCc3cn(CCCC(=O)Oc4ccc5c(c4OC(=O)CCC(=O)OCC)-c4cccc6c4[C@@H](C5)N(C)CC6)nn3)C(=O)CC)nn1)-c1cccc3c1[C@@H](C2)C(C)CC3.
What is the InChIKey of 3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid?
The InChIKey is SZMBJFLJPWYCAN-UWAAMLTRSA-N. The full InChI is InChI=1S/C79H98N10O17S/c1-6-65(91)86(41-37-80-64(90)21-11-17-56-49-88(83-81-56)38-13-23-70(97)103-62-30-28-55-48-61-75-53(35-40-85(61)5)16-10-20-59(75)77(55)79(62)106-73(100)34-32-69(96)102-8-3)42-43-87(44-46-107-45-36-67(93)94)66(92)22-12-18-57-50-89(84-82-57)39-14-24-71(98)105-78-63(104-72(99)33-31-68(95)101-7-2)29-27-54-47-60-51(4)25-26-52-15-9-19-58(74(52)60)76(54)78/h9-10,15-16,19-20,27-30,49-51,60-61H,6-8,11-14,17-18,21-26,31-48H2,1-5H3,(H,80,90)(H,93,94)/t51?,60-,61+/m0/s1.
What are the key properties of 3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid?
3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid has a molecular weight of 1491.77 g/mol, XLogP of 9.52, 41 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1-[4-[[(6aS)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-benzo[a]phenalen-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[2-[2-[4-[1-[4-[[(6aR)-11-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoylamino]ethyl-propanoylamino]ethyl]amino]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 158162339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).