(2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C39H66N2O23S2 — CID 161404591

About (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 161404591) has the molecular formula C39H66N2O23S2 and a molecular weight of 995.08 g/mol. Its IUPAC name is (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 161404591
• Molecular Formula: C39H66N2O23S2
• Molecular Weight: 995.08 g/mol
• Exact Mass: 994.35
• IUPAC Name: (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• SMILES: CCC1CC(C(=O)CCCNC(=O)[C@H](CCOS(=O)(=O)O)OS(=O)(=O)O)C[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C39H66N2O23S2/c1-4-22-16-23(24(44)11-8-13-40-36(49)25(64-66(55,56)57)12-14-58-65(52,53)54)17-26(34(22)63-39-33(48)32(47)30(45)19(2)59-39)61-38-29(41-20(3)43)35(31(46)28(18-42)62-38)60-27(37(50)51)15-21-9-6-5-7-10-21/h19,21-23,25-35,38-39,42,45-48H,4-18H2,1-3H3,(H,40,49)(H,41,43)(H,50,51)(H,52,53,54)(H,55,56,57)/t19?,22?,23?,25-,26+,27-,28?,29?,30+,31-,32?,33-,34+,35?,38+,39-/m0/s1
• InChIKey: FGRNOIIGUPEYSA-YDNXEOPRSA-N
• XLogP: -1.72
• TPSA: 387.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.08
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The IUPAC name of (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 161404591) is (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

What is the SMILES notation for (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The canonical SMILES for (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is CCC1CC(C(=O)CCCNC(=O)[C@H](CCOS(=O)(=O)O)OS(=O)(=O)O)C[C@@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2NC(C)=O)[C@@H]1O[C@@H]1OC(C)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

The InChIKey is FGRNOIIGUPEYSA-YDNXEOPRSA-N. The full InChI is InChI=1S/C39H66N2O23S2/c1-4-22-16-23(24(44)11-8-13-40-36(49)25(64-66(55,56)57)12-14-58-65(52,53)54)17-26(34(22)63-39-33(48)32(47)30(45)19(2)59-39)61-38-29(41-20(3)43)35(31(46)28(18-42)62-38)60-27(37(50)51)15-21-9-6-5-7-10-21/h19,21-23,25-35,38-39,42,45-48H,4-18H2,1-3H3,(H,40,49)(H,41,43)(H,50,51)(H,52,53,54)(H,55,56,57)/t19?,22?,23?,25-,26+,27-,28?,29?,30+,31-,32?,33-,34+,35?,38+,39-/m0/s1.

What are the key properties of (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?

(2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 995.08 g/mol, XLogP of -1.72, 24 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R)-3-acetamido-2-[(1R,2R)-5-[4-[[(2S)-2,4-disulfooxybutanoyl]amino]butanoyl]-3-ethyl-2-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 161404591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).