2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid

C31H29F3N2O12 — CID 67793153

IUPAC2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)N[C@H]2CNCCC[C@@H]2OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N2O10.C2HF3O2/c1-40-17-9-7-15(8-10-17)27(36)31-19-14-30-11-3-6-23(19)41-29(39)16-12-21(33)25(22(34)13-16)26(35)24-18(28(37)38)4-2-5-20(24)32;3-2(4,5)1(6)7/h2,4-5,7-10,12-13,19,23,30,32-34H,3,6,11,14H2,1H3,(H,31,36)(H,37,38);(H,6,7)/t19-,23-;/m0./s1
InChIKeyYQWVJJZZOSPDRA-ZWHLOQRUSA-N
MW678.57 g/mol
LogP3.08
Rot. Bonds8

About 2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid

2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67793153) has the molecular formula C31H29F3N2O12 and a molecular weight of 678.57 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID67793153
Molecular FormulaC31H29F3N2O12
Molecular Weight678.57 g/mol
Exact Mass678.17
IUPAC Name2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(C(=O)N[C@H]2CNCCC[C@@H]2OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N2O10.C2HF3O2/c1-40-17-9-7-15(8-10-17)27(36)31-19-14-30-11-3-6-23(19)41-29(39)16-12-21(33)25(22(34)13-16)26(35)24-18(28(37)38)4-2-5-20(24)32;3-2(4,5)1(6)7/h2,4-5,7-10,12-13,19,23,30,32-34H,3,6,11,14H2,1H3,(H,31,36)(H,37,38);(H,6,7)/t19-,23-;/m0./s1
InChIKeyYQWVJJZZOSPDRA-ZWHLOQRUSA-N
XLogP3.08
TPSA229.02 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.57
LogP ≤ 53.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[2,6-dihydroxy-4-[3-[(4-methylbenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
CID 118506667
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-[(3R,4R)-4-[(4-hydroxybenzoyl)amino]pyrrolidin-3-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid
CID 171932615
[(3R,4R)-3-[(4-phosphanyloxybenzoyl)amino]azepan-4-yl] 4-(2,6-dihydroxybenzoyl)-3,5-dihydroxybenzoate
CID 59082227
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
[(1R,2R)-2-[(4-hydroxybenzoyl)amino]cyclopentyl] 3,5-dihydroxy-4-(2-hydroxy-6-propan-2-yloxycarbonylbenzoyl)benzoate
CID 5328013
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
trans-(1R,2R)-2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]cyclohexane-1-carboxylic acid
CID 5327968
[(3S,4S)-4-[(2-hydroxybenzoyl)amino]pyrrolidin-3-yl] 4-(2-ethoxycarbonyl-6-hydroxybenzoyl)-3,5-dihydroxybenzoate;hydrochloride
CID 67819087
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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid is COc1ccc(C(=O)N[C@H]2CNCCC[C@@H]2OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YQWVJJZZOSPDRA-ZWHLOQRUSA-N. The full InChI is InChI=1S/C29H28N2O10.C2HF3O2/c1-40-17-9-7-15(8-10-17)27(36)31-19-14-30-11-3-6-23(19)41-29(39)16-12-21(33)25(22(34)13-16)26(35)24-18(28(37)38)4-2-5-20(24)32;3-2(4,5)1(6)7/h2,4-5,7-10,12-13,19,23,30,32-34H,3,6,11,14H2,1H3,(H,31,36)(H,37,38);(H,6,7)/t19-,23-;/m0./s1.
What are the key properties of 2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid?
2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 678.57 g/mol, XLogP of 3.08, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dihydroxy-4-[(3S,4S)-3-[(4-methoxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67793153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).