3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid

C94H129N11O17S — CID 170235740

About 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid

3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid (PubChem CID 170235740) has the molecular formula C94H129N11O17S and a molecular weight of 1717.19 g/mol. Its IUPAC name is 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid
• PubChem CID: 170235740
• Molecular Formula: C94H129N11O17S
• Molecular Weight: 1717.19 g/mol
• Exact Mass: 1715.93
• IUPAC Name: 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid
• SMILES: CCOC(=O)CCC(=O)Oc1ccc2c(c1OC(=O)CCCn1cc(CCCC(=O)N(CCC(C)(C)SCCC(=O)O)C(C)(C)C(C)(C)CN(C(=O)CC)C(C)(C)C(C)(C)CN(C(=O)CCCc3cn(CCCC(=O)Oc4ccc5c(c4OC(=O)CCC(=O)OCC)-c4cccc6c4C(C5)N(C)CC6)nn3)C(C)C)nn1)-c1cccc3c1[C@@H](C2)N(C)CC3
• InChI: InChI=1S/C94H129N11O17S/c1-18-74(106)105(94(14,15)90(6,7)59-103(61(4)5)75(107)33-23-29-66-57-101(97-95-66)49-25-35-80(113)119-72-39-37-65-56-71-85-63(46-52-100(71)17)28-22-32-69(85)87(65)89(72)122-83(116)44-42-79(112)118-20-3)60-91(8,9)93(12,13)104(53-48-92(10,11)123-54-47-77(109)110)76(108)34-24-30-67-58-102(98-96-67)50-26-36-81(114)121-88-73(120-82(115)43-41-78(111)117-19-2)40-38-64-55-70-84-62(45-51-99(70)16)27-21-31-68(84)86(64)88/h21-22,27-28,31-32,37-40,57-58,61,70-71H,18-20,23-26,29-30,33-36,41-56,59-60H2,1-17H3,(H,109,110)/t70-,71?/m1/s1
• InChIKey: GNUXWWRXEWCEFT-NWVNUYADSA-N
• XLogP: 14.28
• TPSA: 323.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 45
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1717.19
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid?

The IUPAC name of 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid (CID 170235740) is 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid.

What is the SMILES notation for 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid?

The canonical SMILES for 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid is CCOC(=O)CCC(=O)Oc1ccc2c(c1OC(=O)CCCn1cc(CCCC(=O)N(CCC(C)(C)SCCC(=O)O)C(C)(C)C(C)(C)CN(C(=O)CC)C(C)(C)C(C)(C)CN(C(=O)CCCc3cn(CCCC(=O)Oc4ccc5c(c4OC(=O)CCC(=O)OCC)-c4cccc6c4C(C5)N(C)CC6)nn3)C(C)C)nn1)-c1cccc3c1[C@@H](C2)N(C)CC3.

What is the InChIKey of 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid?

The InChIKey is GNUXWWRXEWCEFT-NWVNUYADSA-N. The full InChI is InChI=1S/C94H129N11O17S/c1-18-74(106)105(94(14,15)90(6,7)59-103(61(4)5)75(107)33-23-29-66-57-101(97-95-66)49-25-35-80(113)119-72-39-37-65-56-71-85-63(46-52-100(71)17)28-22-32-69(85)87(65)89(72)122-83(116)44-42-79(112)118-20-3)60-91(8,9)93(12,13)104(53-48-92(10,11)123-54-47-77(109)110)76(108)34-24-30-67-58-102(98-96-67)50-26-36-81(114)121-88-73(120-82(115)43-41-78(111)117-19-2)40-38-64-55-70-84-62(45-51-99(70)16)27-21-31-68(84)86(64)88/h21-22,27-28,31-32,37-40,57-58,61,70-71H,18-20,23-26,29-30,33-36,41-56,59-60H2,1-17H3,(H,109,110)/t70-,71?/m1/s1.

What are the key properties of 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid?

3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid has a molecular weight of 1717.19 g/mol, XLogP of 14.28, 45 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1-[4-[[(6aR)-10-(4-ethoxy-4-oxobutanoyl)oxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl]oxy]-4-oxobutyl]triazol-4-yl]butanoyl-[4-[[4-[4-[1-[4-[[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]butanoyl-propan-2-ylamino]-2,3,3-trimethylbutan-2-yl]-propanoylamino]-2,3,3-trimethylbutan-2-yl]amino]-2-methylbutan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 170235740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).