2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid

C47H55N4O14+ — CID 76569683

IUPAC2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid
SMILESCC1(C)C(=CC=CC=CC=CC2=[N+](CCCCC(=O)NC(CC(=O)O)C(=O)O)c3ccc(C(=O)O)cc3C2(C)C)N(CCCCC(=O)NC(COC=O)C(=O)O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C47H54N4O14/c1-46(2)31-24-29(42(57)58)18-20-35(31)50(22-12-10-16-39(53)48-33(44(61)62)26-41(55)56)37(46)14-8-6-5-7-9-15-38-47(3,4)32-25-30(43(59)60)19-21-36(32)51(38)23-13-11-17-40(54)49-34(45(63)64)27-65-28-52/h5-9,14-15,18-21,24-25,28,33-34H,10-13,16-17,22-23,26-27H2,1-4H3,(H6-,48,49,53,54,55,56,57,58,59,60,61,62,63,64)/p+1
InChIKeyYMDXWSMVBONVNC-UHFFFAOYSA-O
MW899.97 g/mol
LogP4.94
Rot. Bonds25

About 2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid

2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid (PubChem CID 76569683) has the molecular formula C47H55N4O14+ and a molecular weight of 899.97 g/mol. Its IUPAC name is 2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid.

Molecular Properties

Compound Name2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid
PubChem CID76569683
Molecular FormulaC47H55N4O14+
Molecular Weight899.97 g/mol
Exact Mass899.37
IUPAC Name2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid
SMILESCC1(C)C(=CC=CC=CC=CC2=[N+](CCCCC(=O)NC(CC(=O)O)C(=O)O)c3ccc(C(=O)O)cc3C2(C)C)N(CCCCC(=O)NC(COC=O)C(=O)O)c2ccc(C(=O)O)cc21
InChIInChI=1S/C47H54N4O14/c1-46(2)31-24-29(42(57)58)18-20-35(31)50(22-12-10-16-39(53)48-33(44(61)62)26-41(55)56)37(46)14-8-6-5-7-9-15-38-47(3,4)32-25-30(43(59)60)19-21-36(32)51(38)23-13-11-17-40(54)49-34(45(63)64)27-65-28-52/h5-9,14-15,18-21,24-25,28,33-34H,10-13,16-17,22-23,26-27H2,1-4H3,(H6-,48,49,53,54,55,56,57,58,59,60,61,62,63,64)/p+1
InChIKeyYMDXWSMVBONVNC-UHFFFAOYSA-O
XLogP4.94
TPSA277.25 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.97
LogP ≤ 54.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
2-[4-[(2E)-6-bromo-2-[(2E,4E,6E)-7-[6-bromo-1-[4-(1,2-dicarboxyethylamino)-4-oxobutyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butanoylamino]butanedioic acid
CID 20827901
3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
CID 160745859
2-[[2-[(2Z)-2-[(2E,4E,6E)-7-[5-[2-[(2-carboxy-1-hydroxyethyl)amino]-2-oxoethyl]-3,3-dimethyl-1-(4-sulfinobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfinobutyl)indol-5-yl]acetyl]amino]-4-hydroperoxybutanoic acid
CID 59875400
disodium;(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 140513808
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
(2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid
CID 59971037
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 102100705
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
CID 140577262

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid?
The IUPAC name of 2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid (CID 76569683) is 2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid.
What is the SMILES notation for 2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid?
The canonical SMILES for 2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCC(=O)NC(CC(=O)O)C(=O)O)c3ccc(C(=O)O)cc3C2(C)C)N(CCCCC(=O)NC(COC=O)C(=O)O)c2ccc(C(=O)O)cc21.
What is the InChIKey of 2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid?
The InChIKey is YMDXWSMVBONVNC-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H54N4O14/c1-46(2)31-24-29(42(57)58)18-20-35(31)50(22-12-10-16-39(53)48-33(44(61)62)26-41(55)56)37(46)14-8-6-5-7-9-15-38-47(3,4)32-25-30(43(59)60)19-21-36(32)51(38)23-13-11-17-40(54)49-34(45(63)64)27-65-28-52/h5-9,14-15,18-21,24-25,28,33-34H,10-13,16-17,22-23,26-27H2,1-4H3,(H6-,48,49,53,54,55,56,57,58,59,60,61,62,63,64)/p+1.
What are the key properties of 2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid?
2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid has a molecular weight of 899.97 g/mol, XLogP of 4.94, 25 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-carboxy-2-[7-[5-carboxy-1-[5-[(1-carboxy-2-formyloxyethyl)amino]-5-oxopentyl]-3,3-dimethylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]pentanoylamino]butanedioic acid is sourced from PubChem (CID 76569683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).