2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid

C28H23F3N2O12 — CID 171932615

IUPAC2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N2O10.C2HF3O2/c29-14-6-4-12(5-7-14)24(34)28-16-10-27-11-20(16)38-26(37)13-8-18(31)22(19(32)9-13)23(33)21-15(25(35)36)2-1-3-17(21)30;3-2(4,5)1(6)7/h1-9,16,20,27,29-32H,10-11H2,(H,28,34)(H,35,36);(H,6,7)/t16-,20-;/m1./s1
InChIKeyXPQLXCZIABJLON-KYSFMIDTSA-N
MW636.49 g/mol
LogP2.00
Rot. Bonds7

About 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid

2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 171932615) has the molecular formula C28H23F3N2O12 and a molecular weight of 636.49 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID171932615
Molecular FormulaC28H23F3N2O12
Molecular Weight636.49 g/mol
Exact Mass636.12
IUPAC Name2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H22N2O10.C2HF3O2/c29-14-6-4-12(5-7-14)24(34)28-16-10-27-11-20(16)38-26(37)13-8-18(31)22(19(32)9-13)23(33)21-15(25(35)36)2-1-3-17(21)30;3-2(4,5)1(6)7/h1-9,16,20,27,29-32H,10-11H2,(H,28,34)(H,35,36);(H,6,7)/t16-,20-;/m1./s1
InChIKeyXPQLXCZIABJLON-KYSFMIDTSA-N
XLogP2.00
TPSA240.02 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.49
LogP ≤ 52.00
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[2,6-dihydroxy-4-[4-[(4-hydroxybenzoyl)amino]piperidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67841799
2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 67793153
2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 118506667
2-[2,6-dihydroxy-4-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 67791680
2-[4-[(1R,2R,4R)-4-(aminomethyl)-2-[(4-hydroxybenzoyl)amino]cyclopentyl]oxycarbonyl-2,6-dihydroxybenzoyl]-3-hydroxybenzoic acid
CID 10769011
methyl 2-[2,6-dihydroxy-4-[[4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
CID 57050302
methyl 2-[2,6-dihydroxy-4-[[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]carbamoyl]benzoyl]-3-hydroxybenzoate
CID 67792684
2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
CID 5327925
[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride
CID 67819087
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
2-[2,6-dihydroxy-4-[[(2R,6S,8R)-9-[(4-hydroxybenzoyl)amino]-8-tricyclo[5.2.1.02,6]decanyl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
CID 6326402
1-O-[(3S,4S)-4-[(4-hydroxybenzoyl)amino]-1-methoxycarbonylpyrrolidin-3-yl] 3-O-methyl 5-hydroxy-4-(2-hydroxy-6-methoxycarbonylbenzoyl)benzene-1,3-dicarboxylate
CID 67816115

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid (CID 171932615) is 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CNC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XPQLXCZIABJLON-KYSFMIDTSA-N. The full InChI is InChI=1S/C26H22N2O10.C2HF3O2/c29-14-6-4-12(5-7-14)24(34)28-16-10-27-11-20(16)38-26(37)13-8-18(31)22(19(32)9-13)23(33)21-15(25(35)36)2-1-3-17(21)30;3-2(4,5)1(6)7/h1-9,16,20,27,29-32H,10-11H2,(H,28,34)(H,35,36);(H,6,7)/t16-,20-;/m1./s1.
What are the key properties of 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 636.49 g/mol, XLogP of 2.00, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-4-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).