2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid

C30H24Cl2N2O12 — CID 87813570

IUPAC2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid
SMILESO=C(NCCCCC(NC(C(=O)O)C(=O)O)C(=O)O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1
InChIInChI=1S/C30H24Cl2N2O12/c31-17-8-15-22(10-20(17)35)46-23-11-21(36)18(32)9-16(23)24(15)14-7-12(4-5-13(14)27(38)39)26(37)33-6-2-1-3-19(28(40)41)34-25(29(42)43)30(44)45/h4-5,7-11,19,25,34-35H,1-3,6H2,(H,33,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyJMOOLVJMBGDPAV-UHFFFAOYSA-N
MW675.43 g/mol
LogP3.76
Rot. Bonds13

About 2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid

2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid (PubChem CID 87813570) has the molecular formula C30H24Cl2N2O12 and a molecular weight of 675.43 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid
PubChem CID87813570
Molecular FormulaC30H24Cl2N2O12
Molecular Weight675.43 g/mol
Exact Mass674.07
IUPAC Name2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid
SMILESO=C(NCCCCC(NC(C(=O)O)C(=O)O)C(=O)O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1
InChIInChI=1S/C30H24Cl2N2O12/c31-17-8-15-22(10-20(17)35)46-23-11-21(36)18(32)9-16(23)24(15)14-7-12(4-5-13(14)27(38)39)26(37)33-6-2-1-3-19(28(40)41)34-25(29(42)43)30(44)45/h4-5,7-11,19,25,34-35H,1-3,6H2,(H,33,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyJMOOLVJMBGDPAV-UHFFFAOYSA-N
XLogP3.76
TPSA240.77 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.43
LogP ≤ 53.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid?
The IUPAC name of 2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid (CID 87813570) is 2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid?
The canonical SMILES for 2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid is O=C(NCCCCC(NC(C(=O)O)C(=O)O)C(=O)O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1.
What is the InChIKey of 2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid?
The InChIKey is JMOOLVJMBGDPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl2N2O12/c31-17-8-15-22(10-20(17)35)46-23-11-21(36)18(32)9-16(23)24(15)14-7-12(4-5-13(14)27(38)39)26(37)33-6-2-1-3-19(28(40)41)34-25(29(42)43)30(44)45/h4-5,7-11,19,25,34-35H,1-3,6H2,(H,33,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid?
2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid has a molecular weight of 675.43 g/mol, XLogP of 3.76, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-5-[[4-carboxy-3-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentyl]amino]propanedioic acid is sourced from PubChem (CID 87813570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).