(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C34H50ClNO15 — CID 10771351

IUPAC(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](CNC(=O)c3ccc(Cl)cc3)OCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H50ClNO15/c1-16-24(38)26(40)27(41)33(47-16)51-29-20(11-12-46-22(29)14-36-31(43)18-7-9-19(35)10-8-18)49-34-28(42)30(25(39)23(15-37)50-34)48-21(32(44)45)13-17-5-3-2-4-6-17/h7-10,16-17,20-30,33-34,37-42H,2-6,11-15H2,1H3,(H,36,43)(H,44,45)/t16-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,33-,34+/m0/s1
InChIKeyIUWSVYFKVZOKCB-YRCUOZIDSA-N
MW748.22 g/mol
LogP-0.30
Rot. Bonds13

About (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 10771351) has the molecular formula C34H50ClNO15 and a molecular weight of 748.22 g/mol. Its IUPAC name is (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID10771351
Molecular FormulaC34H50ClNO15
Molecular Weight748.22 g/mol
Exact Mass747.29
IUPAC Name(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](CNC(=O)c3ccc(Cl)cc3)OCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C34H50ClNO15/c1-16-24(38)26(40)27(41)33(47-16)51-29-20(11-12-46-22(29)14-36-31(43)18-7-9-19(35)10-8-18)49-34-28(42)30(25(39)23(15-37)50-34)48-21(32(44)45)13-17-5-3-2-4-6-17/h7-10,16-17,20-30,33-34,37-42H,2-6,11-15H2,1H3,(H,36,43)(H,44,45)/t16-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,33-,34+/m0/s1
InChIKeyIUWSVYFKVZOKCB-YRCUOZIDSA-N
XLogP-0.30
TPSA243.16 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 10771351) is (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CNC(=O)c3ccc(Cl)cc3)OCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H](CC3CCCCC3)C(=O)O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The InChIKey is IUWSVYFKVZOKCB-YRCUOZIDSA-N. The full InChI is InChI=1S/C34H50ClNO15/c1-16-24(38)26(40)27(41)33(47-16)51-29-20(11-12-46-22(29)14-36-31(43)18-7-9-19(35)10-8-18)49-34-28(42)30(25(39)23(15-37)50-34)48-21(32(44)45)13-17-5-3-2-4-6-17/h7-10,16-17,20-30,33-34,37-42H,2-6,11-15H2,1H3,(H,36,43)(H,44,45)/t16-,20+,21-,22+,23+,24+,25-,26+,27-,28+,29-,30-,33-,34+/m0/s1.
What are the key properties of (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
(2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 748.22 g/mol, XLogP of -0.30, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R)-2-[[(4-chlorobenzoyl)amino]methyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 10771351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).