3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid

C67H72N6O8 — CID 56590718

IUPAC3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
SMILESCCN(Cc1cccc(C(=O)N(CC)Cc2cccc(C(=O)N(CC)Cc3cccc(C(=O)N(CC)Cc4cccc(C(=O)N(CC)Cc5cccc(C(=O)N(CC)Cc6cccc(C(=O)O)c6)c5)c4)c3)c2)c1)C(=O)c1ccccc1
InChIInChI=1S/C67H72N6O8/c1-7-68(61(74)54-28-14-13-15-29-54)42-48-22-16-30-55(36-48)62(75)69(8-2)43-49-23-17-31-56(37-49)63(76)70(9-3)44-50-24-18-32-57(38-50)64(77)71(10-4)45-51-25-19-33-58(39-51)65(78)72(11-5)46-52-26-20-34-59(40-52)66(79)73(12-6)47-53-27-21-35-60(41-53)67(80)81/h13-41H,7-12,42-47H2,1-6H3,(H,80,81)
InChIKeyWERBXSIWHUAQCE-UHFFFAOYSA-N
MW1089.35 g/mol
LogP11.36
Rot. Bonds25

About 3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid

3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid (PubChem CID 56590718) has the molecular formula C67H72N6O8 and a molecular weight of 1089.35 g/mol. Its IUPAC name is 3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
PubChem CID56590718
Molecular FormulaC67H72N6O8
Molecular Weight1089.35 g/mol
Exact Mass1088.54
IUPAC Name3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
SMILESCCN(Cc1cccc(C(=O)N(CC)Cc2cccc(C(=O)N(CC)Cc3cccc(C(=O)N(CC)Cc4cccc(C(=O)N(CC)Cc5cccc(C(=O)N(CC)Cc6cccc(C(=O)O)c6)c5)c4)c3)c2)c1)C(=O)c1ccccc1
InChIInChI=1S/C67H72N6O8/c1-7-68(61(74)54-28-14-13-15-29-54)42-48-22-16-30-55(36-48)62(75)69(8-2)43-49-23-17-31-56(37-49)63(76)70(9-3)44-50-24-18-32-57(38-50)64(77)71(10-4)45-51-25-19-33-58(39-51)65(78)72(11-5)46-52-26-20-34-59(40-52)66(79)73(12-6)47-53-27-21-35-60(41-53)67(80)81/h13-41H,7-12,42-47H2,1-6H3,(H,80,81)
InChIKeyWERBXSIWHUAQCE-UHFFFAOYSA-N
XLogP11.36
TPSA159.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.35
LogP ≤ 511.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid with MolForge

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Related Compounds

3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
N-benzyl-3-(cyanomethyl)-N-ethylbenzamide
CID 78884014
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[ethyl(furan-3-ylmethyl)carbamoyl]benzoic acid
CID 75482711
3-N-benzyl-3-N-ethyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050312
N-benzyl-N-ethyl-3-(propanoylamino)benzamide
CID 17309573
3-amino-N-ethyl-N-[(3-methylphenyl)methyl]benzamide
CID 60939211
N-benzyl-N-ethyl-3-(methylsulfamoyl)benzamide
CID 100623214
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
N,N-dibenzyl-3-(methoxymethyl)benzamide
CID 55436683
CID 174412487
CID 174412487

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid (CID 56590718) is 3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid is CCN(Cc1cccc(C(=O)N(CC)Cc2cccc(C(=O)N(CC)Cc3cccc(C(=O)N(CC)Cc4cccc(C(=O)N(CC)Cc5cccc(C(=O)N(CC)Cc6cccc(C(=O)O)c6)c5)c4)c3)c2)c1)C(=O)c1ccccc1.
What is the InChIKey of 3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid?
The InChIKey is WERBXSIWHUAQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H72N6O8/c1-7-68(61(74)54-28-14-13-15-29-54)42-48-22-16-30-55(36-48)62(75)69(8-2)43-49-23-17-31-56(37-49)63(76)70(9-3)44-50-24-18-32-57(38-50)64(77)71(10-4)45-51-25-19-33-58(39-51)65(78)72(11-5)46-52-26-20-34-59(40-52)66(79)73(12-6)47-53-27-21-35-60(41-53)67(80)81/h13-41H,7-12,42-47H2,1-6H3,(H,80,81).
What are the key properties of 3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid?
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid has a molecular weight of 1089.35 g/mol, XLogP of 11.36, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid is sourced from PubChem (CID 56590718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).