4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid

C37H41N3O10 — CID 167313121

IUPAC4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid
SMILESCC(C)(C)OC(=O)/N=c1\ccc2c(-c3cc(C(=O)NCCCCCC(=O)O)ccc3C(=O)O)c3ccc(NC(=O)OC(C)(C)C)cc3oc-2c1
InChIInChI=1S/C37H41N3O10/c1-36(2,3)49-34(46)39-22-12-15-25-28(19-22)48-29-20-23(40-35(47)50-37(4,5)6)13-16-26(29)31(25)27-18-21(11-14-24(27)33(44)45)32(43)38-17-9-7-8-10-30(41)42/h11-16,18-20H,7-10,17H2,1-6H3,(H,38,43)(H,39,46)(H,41,42)(H,44,45)/b40-23+
InChIKeyJWZSADCKHQFLHL-ZXTCRCEHSA-N
MW687.75 g/mol
LogP7.46
Rot. Bonds10

About 4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid

4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid (PubChem CID 167313121) has the molecular formula C37H41N3O10 and a molecular weight of 687.75 g/mol. Its IUPAC name is 4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid
PubChem CID167313121
Molecular FormulaC37H41N3O10
Molecular Weight687.75 g/mol
Exact Mass687.28
IUPAC Name4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid
SMILESCC(C)(C)OC(=O)/N=c1\ccc2c(-c3cc(C(=O)NCCCCCC(=O)O)ccc3C(=O)O)c3ccc(NC(=O)OC(C)(C)C)cc3oc-2c1
InChIInChI=1S/C37H41N3O10/c1-36(2,3)49-34(46)39-22-12-15-25-28(19-22)48-29-20-23(40-35(47)50-37(4,5)6)13-16-26(29)31(25)27-18-21(11-14-24(27)33(44)45)32(43)38-17-9-7-8-10-30(41)42/h11-16,18-20H,7-10,17H2,1-6H3,(H,38,43)(H,39,46)(H,41,42)(H,44,45)/b40-23+
InChIKeyJWZSADCKHQFLHL-ZXTCRCEHSA-N
XLogP7.46
TPSA193.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.75
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid?
The IUPAC name of 4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid (CID 167313121) is 4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid.
What is the SMILES notation for 4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid?
The canonical SMILES for 4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid is CC(C)(C)OC(=O)/N=c1\ccc2c(-c3cc(C(=O)NCCCCCC(=O)O)ccc3C(=O)O)c3ccc(NC(=O)OC(C)(C)C)cc3oc-2c1.
What is the InChIKey of 4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid?
The InChIKey is JWZSADCKHQFLHL-ZXTCRCEHSA-N. The full InChI is InChI=1S/C37H41N3O10/c1-36(2,3)49-34(46)39-22-12-15-25-28(19-22)48-29-20-23(40-35(47)50-37(4,5)6)13-16-26(29)31(25)27-18-21(11-14-24(27)33(44)45)32(43)38-17-9-7-8-10-30(41)42/h11-16,18-20H,7-10,17H2,1-6H3,(H,38,43)(H,39,46)(H,41,42)(H,44,45)/b40-23+.
What are the key properties of 4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid?
4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid has a molecular weight of 687.75 g/mol, XLogP of 7.46, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-carboxypentylcarbamoyl)-2-[(6E)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylimino]xanthen-9-yl]benzoic acid is sourced from PubChem (CID 167313121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).