2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid

C56H80N6O18 — CID 159653855

IUPAC2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid
SMILESCCOC(=O)C(C(CC1C(=O)N(CCCNC(=O)c2ccc(N(C)C)cc2)C(=O)C1C(CC(C(=O)O)C(C(=O)NCCCNC(=O)c1ccc(N(C)C)cc1)C(CC)OC)OC)OC)C(CC(OC)C1C(=O)OC(=O)C1C)C(=O)O
InChIInChI=1S/C56H80N6O18/c1-12-39(75-8)44(49(65)59-25-14-24-57-47(63)32-16-20-34(21-17-32)60(4)5)37(52(68)69)29-41(77-10)45-36(50(66)62(51(45)67)27-15-26-58-48(64)33-18-22-35(23-19-33)61(6)7)28-42(78-11)46(55(73)79-13-2)38(53(70)71)30-40(76-9)43-31(3)54(72)80-56(43)74/h16-23,31,36-46H,12-15,24-30H2,1-11H3,(H,57,63)(H,58,64)(H,59,65)(H,68,69)(H,70,71)
InChIKeyBPMNRAGWLHKPMR-UHFFFAOYSA-N
MW1125.28 g/mol
LogP2.65
Rot. Bonds34

About 2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid

2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid (PubChem CID 159653855) has the molecular formula C56H80N6O18 and a molecular weight of 1125.28 g/mol. Its IUPAC name is 2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid.

Molecular Properties

Compound Name2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid
PubChem CID159653855
Molecular FormulaC56H80N6O18
Molecular Weight1125.28 g/mol
Exact Mass1124.55
IUPAC Name2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid
SMILESCCOC(=O)C(C(CC1C(=O)N(CCCNC(=O)c2ccc(N(C)C)cc2)C(=O)C1C(CC(C(=O)O)C(C(=O)NCCCNC(=O)c1ccc(N(C)C)cc1)C(CC)OC)OC)OC)C(CC(OC)C1C(=O)OC(=O)C1C)C(=O)O
InChIInChI=1S/C56H80N6O18/c1-12-39(75-8)44(49(65)59-25-14-24-57-47(63)32-16-20-34(21-17-32)60(4)5)37(52(68)69)29-41(77-10)45-36(50(66)62(51(45)67)27-15-26-58-48(64)33-18-22-35(23-19-33)61(6)7)28-42(78-11)46(55(73)79-13-2)38(53(70)71)30-40(76-9)43-31(3)54(72)80-56(43)74/h16-23,31,36-46H,12-15,24-30H2,1-11H3,(H,57,63)(H,58,64)(H,59,65)(H,68,69)(H,70,71)
InChIKeyBPMNRAGWLHKPMR-UHFFFAOYSA-N
XLogP2.65
TPSA312.35 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.28
LogP ≤ 52.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid with MolForge

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Related Compounds

5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;6-[4-[4-[2-[4-[3-carboxy-4-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-1,5-dimethoxyheptyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-1-methoxyethyl]-1-[3-(dimethylamino)propyl]-2,5-dioxopyrrolidin-3-yl]-1-[3-(dimethylamino)propylamino]-3-methoxy-1-oxobutan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[2-methoxy-2-(4-methyl-2,5-dioxooxolan-3-yl)ethyl]heptanedioic acid;N',N'-dimethylpropane-1,3-diamine;ethanol;3-(1-methoxypropyl)-4-methyloxolane-2,5-dione
CID 162225809
3-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-2-[2-[1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-4-[2-(4-methyl-2,5-dioxooxolan-3-yl)-2-phenylethyl]-2,5-dioxopyrrolidin-3-yl]-2-phenylethyl]-4-phenylhexanoic acid
CID 158674108
7-[5-[4-[4-[4-[5-carboxy-6-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,7-dimethoxynonyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxybutyl]-1-(2-methylpropyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxy-1-(2-methylpropylamino)-1-oxopentan-2-yl]-3-ethoxycarbonyl-4-methoxy-2-[3-methoxy-4-(4-methyl-2,5-dioxooxolan-3-yl)butyl]octanedioic acid
CID 158308711
5-amino-1-[4-(dimethylamino)phenyl]pentan-1-one;butan-1-amine;6-[1-(butylamino)-4-[1-butyl-4-[1-[4-[4-carboxy-5-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-2,6,6-trimethyloctan-2-yl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methylpropan-2-yl]-2,5-dioxopyrrolidin-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-ethoxycarbonyl-4,4-dimethyl-2-[2-methyl-2-(4-methyl-2,5-dioxooxolan-3-yl)propyl]heptanedioic acid;ethanol;3-methyl-4-(2-methylbutan-2-yl)oxolane-2,5-dione
CID 162087992
bis(N,N-dimethyl-3-(triazol-1-yl)propan-1-amine);5-ethoxycarbonyl-3,7-dimethoxy-1-methylnonane-1,2,6-tricarboxylic acid;3-ethoxycarbonyl-5-methoxy-2-(1-methoxypropyl)-5-(4-methyl-2,5-dioxooxolan-3-yl)pentanoic acid
CID 162029084
4-(dimethylamino)-N-[3-[2,5-dioxo-3-(1-phenylethyl)-4-(2,3,3-trimethylbutan-2-yl)pyrrolidin-1-yl]propyl]benzamide
CID 144715395
4-(dimethylamino)-N-pentylbenzamide
CID 21064504
9-[2-[[4-(dimethylamino)benzoyl]amino]ethoxycarbonyl]-5-ethoxycarbonyl-2,6,6,10,10,14,14-heptamethyl-2-(4-methyl-2,5-dioxooxolan-3-yl)-13-[4-[3-(4-methylphenyl)-3-oxopropanoyl]phenoxy]carbonylhexadecane-3,7,11-tricarboxylic acid
CID 158616855
4-[[4-(dimethylamino)benzoyl]amino]butanoic acid
CID 10658325
4-(dimethylamino)-N-heptylbenzamide
CID 86046283
4-(dimethylamino)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide
CID 55735171
5-[[4-(dimethylamino)benzoyl]amino]-2-methylpentanoic acid
CID 104682533

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid?
The IUPAC name of 2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid (CID 159653855) is 2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid.
What is the SMILES notation for 2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid?
The canonical SMILES for 2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid is CCOC(=O)C(C(CC1C(=O)N(CCCNC(=O)c2ccc(N(C)C)cc2)C(=O)C1C(CC(C(=O)O)C(C(=O)NCCCNC(=O)c1ccc(N(C)C)cc1)C(CC)OC)OC)OC)C(CC(OC)C1C(=O)OC(=O)C1C)C(=O)O.
What is the InChIKey of 2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid?
The InChIKey is BPMNRAGWLHKPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80N6O18/c1-12-39(75-8)44(49(65)59-25-14-24-57-47(63)32-16-20-34(21-17-32)60(4)5)37(52(68)69)29-41(77-10)45-36(50(66)62(51(45)67)27-15-26-58-48(64)33-18-22-35(23-19-33)61(6)7)28-42(78-11)46(55(73)79-13-2)38(53(70)71)30-40(76-9)43-31(3)54(72)80-56(43)74/h16-23,31,36-46H,12-15,24-30H2,1-11H3,(H,57,63)(H,58,64)(H,59,65)(H,68,69)(H,70,71).
What are the key properties of 2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid?
2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid has a molecular weight of 1125.28 g/mol, XLogP of 2.65, 34 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-carboxy-3-ethoxycarbonyl-2,6-dimethoxy-6-(4-methyl-2,5-dioxooxolan-3-yl)hexyl]-1-[3-[[4-(dimethylamino)benzoyl]amino]propyl]-2,5-dioxopyrrolidin-3-yl]-2-methoxyethyl]-3-[3-[[4-(dimethylamino)benzoyl]amino]propylcarbamoyl]-4-methoxyhexanoic acid is sourced from PubChem (CID 159653855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).