4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid

C33H34Cl2N2O12 — CID 143488955

IUPAC4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid
SMILESCC1(Cl)CC2(C)C(=CC1=O)Oc1cc(O)c(Cl)cc1C2c1cc(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)ccc1C(=O)O
InChIInChI=1S/C33H34Cl2N2O12/c1-32-15-33(2,35)24(39)12-25(32)49-23-11-22(38)20(34)10-19(23)28(32)18-9-16(6-7-17(18)30(45)46)29(44)36-8-4-3-5-21(31(47)48)37(13-26(40)41)14-27(42)43/h6-7,9-12,21,28,38H,3-5,8,13-15H2,1-2H3,(H,36,44)(H,40,41)(H,42,43)(H,45,46)(H,47,48)
InChIKeySOYBNHALCCSFMP-UHFFFAOYSA-N
MW721.54 g/mol
LogP3.95
Rot. Bonds14

About 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid

4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid (PubChem CID 143488955) has the molecular formula C33H34Cl2N2O12 and a molecular weight of 721.54 g/mol. Its IUPAC name is 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid
PubChem CID143488955
Molecular FormulaC33H34Cl2N2O12
Molecular Weight721.54 g/mol
Exact Mass720.15
IUPAC Name4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid
SMILESCC1(Cl)CC2(C)C(=CC1=O)Oc1cc(O)c(Cl)cc1C2c1cc(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)ccc1C(=O)O
InChIInChI=1S/C33H34Cl2N2O12/c1-32-15-33(2,35)24(39)12-25(32)49-23-11-22(38)20(34)10-19(23)28(32)18-9-16(6-7-17(18)30(45)46)29(44)36-8-4-3-5-21(31(47)48)37(13-26(40)41)14-27(42)43/h6-7,9-12,21,28,38H,3-5,8,13-15H2,1-2H3,(H,36,44)(H,40,41)(H,42,43)(H,45,46)(H,47,48)
InChIKeySOYBNHALCCSFMP-UHFFFAOYSA-N
XLogP3.95
TPSA228.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.54
LogP ≤ 53.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid (CID 143488955) is 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid is CC1(Cl)CC2(C)C(=CC1=O)Oc1cc(O)c(Cl)cc1C2c1cc(C(=O)NCCCCC(C(=O)O)N(CC(=O)O)CC(=O)O)ccc1C(=O)O.
What is the InChIKey of 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid?
The InChIKey is SOYBNHALCCSFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2N2O12/c1-32-15-33(2,35)24(39)12-25(32)49-23-11-22(38)20(34)10-19(23)28(32)18-9-16(6-7-17(18)30(45)46)29(44)36-8-4-3-5-21(31(47)48)37(13-26(40)41)14-27(42)43/h6-7,9-12,21,28,38H,3-5,8,13-15H2,1-2H3,(H,36,44)(H,40,41)(H,42,43)(H,45,46)(H,47,48).
What are the key properties of 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid?
4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid has a molecular weight of 721.54 g/mol, XLogP of 3.95, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-6-hydroxy-2,9a-dimethyl-3-oxo-1,9-dihydroxanthen-9-yl)benzoic acid is sourced from PubChem (CID 143488955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).