(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H29N3O10S — CID 155543695

IUPAC(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H29N3O10S/c33-21(34)11-8-18-13-32(31-26(18)42-29-24(37)22(35)23(36)25(41-29)28(38)39)12-16-6-9-20(10-7-16)40-14-19-15-43-27(30-19)17-4-2-1-3-5-17/h1-7,9-10,13,15,22-25,29,35-37H,8,11-12,14H2,(H,33,34)(H,38,39)/t22-,23-,24+,25-,29-/m0/s1
InChIKeyRILBUEPDLIIYRF-GMQKQUAPSA-N
MW611.63 g/mol
LogP1.92
Rot. Bonds12

About (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 155543695) has the molecular formula C29H29N3O10S and a molecular weight of 611.63 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID155543695
Molecular FormulaC29H29N3O10S
Molecular Weight611.63 g/mol
Exact Mass611.16
IUPAC Name(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C29H29N3O10S/c33-21(34)11-8-18-13-32(31-26(18)42-29-24(37)22(35)23(36)25(41-29)28(38)39)12-16-6-9-20(10-7-16)40-14-19-15-43-27(30-19)17-4-2-1-3-5-17/h1-7,9-10,13,15,22-25,29,35-37H,8,11-12,14H2,(H,33,34)(H,38,39)/t22-,23-,24+,25-,29-/m0/s1
InChIKeyRILBUEPDLIIYRF-GMQKQUAPSA-N
XLogP1.92
TPSA193.69 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.63
LogP ≤ 51.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 155543695) is (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RILBUEPDLIIYRF-GMQKQUAPSA-N. The full InChI is InChI=1S/C29H29N3O10S/c33-21(34)11-8-18-13-32(31-26(18)42-29-24(37)22(35)23(36)25(41-29)28(38)39)12-16-6-9-20(10-7-16)40-14-19-15-43-27(30-19)17-4-2-1-3-5-17/h1-7,9-10,13,15,22-25,29,35-37H,8,11-12,14H2,(H,33,34)(H,38,39)/t22-,23-,24+,25-,29-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 611.63 g/mol, XLogP of 1.92, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[4-(2-carboxyethyl)-1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrazol-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 155543695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).