5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid

C51H41N3O11 — CID 20755942

IUPAC5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(C(=O)NC(CCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4ccccc34)c(C(=O)O)c2)C(=O)O)cc1C(=O)O
InChIInChI=1S/C51H41N3O11/c1-27-11-16-35-42(22-27)65-43-25-30(54(2)3)14-19-36(43)46(35)33-18-13-29(24-39(33)50(60)61)48(57)53-40(51(62)63)9-6-7-21-52-47(56)28-12-17-32(38(23-28)49(58)59)45-34-8-4-5-10-41(34)64-44-26-31(55)15-20-37(44)45/h4-5,8,10-20,22-26,40H,1,6-7,9,21H2,2-3H3,(H,52,56)(H,53,57)(H,58,59)(H,60,61)(H,62,63)
InChIKeyGNCIJASORJCFPU-UHFFFAOYSA-N
MW871.90 g/mol
LogP6.57
Rot. Bonds14

About 5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid

5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid (PubChem CID 20755942) has the molecular formula C51H41N3O11 and a molecular weight of 871.90 g/mol. Its IUPAC name is 5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid
PubChem CID20755942
Molecular FormulaC51H41N3O11
Molecular Weight871.90 g/mol
Exact Mass871.27
IUPAC Name5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(C(=O)NC(CCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4ccccc34)c(C(=O)O)c2)C(=O)O)cc1C(=O)O
InChIInChI=1S/C51H41N3O11/c1-27-11-16-35-42(22-27)65-43-25-30(54(2)3)14-19-36(43)46(35)33-18-13-29(24-39(33)50(60)61)48(57)53-40(51(62)63)9-6-7-21-52-47(56)28-12-17-32(38(23-28)49(58)59)45-34-8-4-5-10-41(34)64-44-26-31(55)15-20-37(44)45/h4-5,8,10-20,22-26,40H,1,6-7,9,21H2,2-3H3,(H,52,56)(H,53,57)(H,58,59)(H,60,61)(H,62,63)
InChIKeyGNCIJASORJCFPU-UHFFFAOYSA-N
XLogP6.57
TPSA212.78 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.90
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[[[2-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]methyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20716841
2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-5-[3-(2,5-dioxopyrrol-1-yl)propylcarbamoyl]benzoic acid
CID 121361236
4-[[5-[[2-[[6-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]-2-(hydroxymethyl)hexoxy]-hydroxyphosphoryl]oxyethoxy-hydroxyphosphoryl]oxymethyl]-6-phosphonooxyhexyl]carbamoyl]-2-(3-hydroxy-6-methylidenexanthen-9-yl)benzoic acid
CID 122413982
5-[[5-[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]amino]-5-carboxypentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89333832
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
4-[[5-carboxy-5-[(7-hydroxy-2-oxochromene-3-carbonyl)amino]pentyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102014807
9-(4-acetyl-2-carboxyphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxy-5-formylphenyl)-6-methylidenexanthen-3-olate;9-(2-carboxyphenyl)-6-oxoxanthen-3-olate;ethane;propan-2-one
CID 164947219
[9-[4-[[(5S)-5-amino-6-[[(5S)-6-amino-5-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 16677969
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
3,6-dichloro-2-[3-(dimethylamino)-6-methylidenexanthen-9-yl]-4-[[2-[[4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]methylamino]-2-oxoethyl]carbamoyl]benzoic acid
CID 88588819
[9-[2-carboxy-4-[[(1S)-1-carboxy-2-[4-[3-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]prop-1-ynyl]phenyl]ethyl]carbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 102587701
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607

Frequently Asked Questions

What is the IUPAC name of 5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid (CID 20755942) is 5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid is C=c1ccc2c(c1)Oc1cc(N(C)C)ccc1C=2c1ccc(C(=O)NC(CCCCNC(=O)c2ccc(-c3c4ccc(=O)cc-4oc4ccccc34)c(C(=O)O)c2)C(=O)O)cc1C(=O)O.
What is the InChIKey of 5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid?
The InChIKey is GNCIJASORJCFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N3O11/c1-27-11-16-35-42(22-27)65-43-25-30(54(2)3)14-19-36(43)46(35)33-18-13-29(24-39(33)50(60)61)48(57)53-40(51(62)63)9-6-7-21-52-47(56)28-12-17-32(38(23-28)49(58)59)45-34-8-4-5-10-41(34)64-44-26-31(55)15-20-37(44)45/h4-5,8,10-20,22-26,40H,1,6-7,9,21H2,2-3H3,(H,52,56)(H,53,57)(H,58,59)(H,60,61)(H,62,63).
What are the key properties of 5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid?
5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid has a molecular weight of 871.90 g/mol, XLogP of 6.57, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-carboxy-5-[[3-carboxy-4-[3-(dimethylamino)-6-methylidenexanthen-9-yl]benzoyl]amino]pentyl]carbamoyl]-2-(3-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 20755942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).