(2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H32N2O10 — CID 169437690

IUPAC(2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]C([2H])(NCCOc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C([2H])(O)C([2H])([2H])Oc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C29H32N2O10/c32-16(15-39-22-11-5-8-19-23(22)17-6-1-2-7-18(17)31-19)14-30-12-13-38-20-9-3-4-10-21(20)40-29-26(35)24(33)25(34)27(41-29)28(36)37/h1-11,16,24-27,29-35H,12-15H2,(H,36,37)/t16?,24-,25-,26+,27-,29+/m0/s1/i14D2,15D2,16D
InChIKeyFOAUGBVKSVDCOW-KVZIQQTLSA-N
MW573.61 g/mol
LogP1.00
Rot. Bonds12

About (2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 169437690) has the molecular formula C29H32N2O10 and a molecular weight of 573.61 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID169437690
Molecular FormulaC29H32N2O10
Molecular Weight573.61 g/mol
Exact Mass573.24
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES[2H]C([2H])(NCCOc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C([2H])(O)C([2H])([2H])Oc1cccc2[nH]c3ccccc3c12
InChIInChI=1S/C29H32N2O10/c32-16(15-39-22-11-5-8-19-23(22)17-6-1-2-7-18(17)31-19)14-30-12-13-38-20-9-3-4-10-21(20)40-29-26(35)24(33)25(34)27(41-29)28(36)37/h1-11,16,24-27,29-35H,12-15H2,(H,36,37)/t16?,24-,25-,26+,27-,29+/m0/s1/i14D2,15D2,16D
InChIKeyFOAUGBVKSVDCOW-KVZIQQTLSA-N
XLogP1.00
TPSA182.96 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.61
LogP ≤ 51.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

3-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]-4-methoxyphenol
CID 46781859
(2S,3S,4S,5R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71313344
(3R,6R)-6-[1-amino-3-(9H-carbazol-4-yloxy)propan-2-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 139025062
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol
CID 2585
3,4,5-trihydroxy-6-[(4-oxo-1H-quinolin-3-yl)oxy]oxane-2-carboxylic acid
CID 162906655
1-(9H-carbazol-4-yloxy)-3-[2-(2-methoxyphenoxy)ethylamino]propan-2-ol;hydrochloride
CID 11419372
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxyacetyl)amino]phenoxy]oxane-2-carboxylic acid
CID 156960852
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 169437690) is (2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is [2H]C([2H])(NCCOc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C([2H])(O)C([2H])([2H])Oc1cccc2[nH]c3ccccc3c12.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is FOAUGBVKSVDCOW-KVZIQQTLSA-N. The full InChI is InChI=1S/C29H32N2O10/c32-16(15-39-22-11-5-8-19-23(22)17-6-1-2-7-18(17)31-19)14-30-12-13-38-20-9-3-4-10-21(20)40-29-26(35)24(33)25(34)27(41-29)28(36)37/h1-11,16,24-27,29-35H,12-15H2,(H,36,37)/t16?,24-,25-,26+,27-,29+/m0/s1/i14D2,15D2,16D.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 573.61 g/mol, XLogP of 1.00, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-[2-[[3-(9H-carbazol-4-yloxy)-1,1,2,3,3-pentadeuterio-2-hydroxypropyl]amino]ethoxy]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 169437690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).