(2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H31ClN2O9 — CID 162641623

IUPAC(2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]C([2H])(NC[C@H](O)c1cccc(Cl)c1)C([2H])([2H])Nc1cccc(-c2cccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)c1
InChIInChI=1S/C29H31ClN2O9/c30-20-8-2-6-18(13-20)22(33)15-31-10-11-32-21-9-3-5-17(14-21)16-4-1-7-19(12-16)28(39)41-29-25(36)23(34)24(35)26(40-29)27(37)38/h1-9,12-14,22-26,29,31-36H,10-11,15H2,(H,37,38)/t22-,23-,24-,25+,26-,29?/m0/s1/i10D2,11D2
InChIKeyXLFKMKFHODTQTH-XAWNVUNXSA-N
MW591.05 g/mol
LogP1.79
Rot. Bonds11

About (2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162641623) has the molecular formula C29H31ClN2O9 and a molecular weight of 591.05 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162641623
Molecular FormulaC29H31ClN2O9
Molecular Weight591.05 g/mol
Exact Mass590.20
IUPAC Name(2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]C([2H])(NC[C@H](O)c1cccc(Cl)c1)C([2H])([2H])Nc1cccc(-c2cccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)c1
InChIInChI=1S/C29H31ClN2O9/c30-20-8-2-6-18(13-20)22(33)15-31-10-11-32-21-9-3-5-17(14-21)16-4-1-7-19(12-16)28(39)41-29-25(36)23(34)24(35)26(40-29)27(37)38/h1-9,12-14,22-26,29,31-36H,10-11,15H2,(H,37,38)/t22-,23-,24-,25+,26-,29?/m0/s1/i10D2,11D2
InChIKeyXLFKMKFHODTQTH-XAWNVUNXSA-N
XLogP1.79
TPSA177.81 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.05
LogP ≤ 51.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze (2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 159945768
aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 129075113
3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 162167058
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(4-phenylbenzoyl)oxyoxane-2-carboxylic acid
CID 102152764
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxybenzoyl)oxyoxane-2-carboxylic acid
CID 102131542
3-[3-[2-[[2-(3-chloro-2,4,5,6-tetrahydroxyphenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid
CID 91018728
(4R,5R,6R)-3,4,5-trihydroxy-6-(pyridine-3-carbonyloxy)oxane-2-carboxylic acid
CID 163199522
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid
CID 24822972
1-(3-chlorophenyl)-2-(3-fluoroanilino)ethanol
CID 82045084
2-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]-2-hydroxyacetic acid
CID 67720842
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]benzoic acid
CID 24824228

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162641623) is (2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is [2H]C([2H])(NC[C@H](O)c1cccc(Cl)c1)C([2H])([2H])Nc1cccc(-c2cccc(C(=O)OC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)c1.
What is the InChIKey of (2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XLFKMKFHODTQTH-XAWNVUNXSA-N. The full InChI is InChI=1S/C29H31ClN2O9/c30-20-8-2-6-18(13-20)22(33)15-31-10-11-32-21-9-3-5-17(14-21)16-4-1-7-19(12-16)28(39)41-29-25(36)23(34)24(35)26(40-29)27(37)38/h1-9,12-14,22-26,29,31-36H,10-11,15H2,(H,37,38)/t22-,23-,24-,25+,26-,29?/m0/s1/i10D2,11D2.
What are the key properties of (2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 591.05 g/mol, XLogP of 1.79, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-[3-[3-[[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1,1,2,2-tetradeuterioethyl]amino]phenyl]benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162641623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).