4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C31H26Cl2N2O12 — CID 87834689

IUPAC4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNC(=O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1)C(=O)O
InChIInChI=1S/C31H26Cl2N2O12/c32-19-8-17-24(10-22(19)36)47-25-11-23(37)20(33)9-18(25)28(17)16-7-14(4-5-15(16)30(43)44)29(42)34-6-2-1-3-21(31(45)46)35(12-26(38)39)13-27(40)41/h4-5,7-11,21,36H,1-3,6,12-13H2,(H,34,42)(H,38,39)(H,40,41)(H,43,44)(H,45,46)
InChIKeyBHBWYOOPLGKFMY-UHFFFAOYSA-N
MW689.46 g/mol
LogP4.10
Rot. Bonds14

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

4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 87834689) has the molecular formula C31H26Cl2N2O12 and a molecular weight of 689.46 g/mol. Its IUPAC name is 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID87834689
Molecular FormulaC31H26Cl2N2O12
Molecular Weight689.46 g/mol
Exact Mass688.09
IUPAC Name4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)CN(CC(=O)O)C(CCCCNC(=O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1)C(=O)O
InChIInChI=1S/C31H26Cl2N2O12/c32-19-8-17-24(10-22(19)36)47-25-11-23(37)20(33)9-18(25)28(17)16-7-14(4-5-15(16)30(43)44)29(42)34-6-2-1-3-21(31(45)46)35(12-26(38)39)13-27(40)41/h4-5,7-11,21,36H,1-3,6,12-13H2,(H,34,42)(H,38,39)(H,40,41)(H,43,44)(H,45,46)
InChIKeyBHBWYOOPLGKFMY-UHFFFAOYSA-N
XLogP4.10
TPSA231.98 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.46
LogP ≤ 54.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 87834689) is 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)CN(CC(=O)O)C(CCCCNC(=O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c1)C(=O)O.
What is the InChIKey of 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is BHBWYOOPLGKFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N2O12/c32-19-8-17-24(10-22(19)36)47-25-11-23(37)20(33)9-18(25)28(17)16-7-14(4-5-15(16)30(43)44)29(42)34-6-2-1-3-21(31(45)46)35(12-26(38)39)13-27(40)41/h4-5,7-11,21,36H,1-3,6,12-13H2,(H,34,42)(H,38,39)(H,40,41)(H,43,44)(H,45,46).
What are the key properties of 4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
4-[[5-[bis(carboxymethyl)amino]-5-carboxypentyl]carbamoyl]-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 689.46 g/mol, XLogP of 4.10, 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-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 87834689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).