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

C46H79N3O26S2 — CID 157263774

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,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,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 157263774) has the molecular formula C46H79N3O26S2 and a molecular weight of 1154.27 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,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,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
• PubChem CID: 157263774
• Molecular Formula: C46H79N3O26S2
• Molecular Weight: 1154.27 g/mol
• Exact Mass: 1153.44
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,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)CCOCCOCCNC(=O)[C@H](CCOS(=O)(=O)O)OS(=O)(=O)O)C[C@@H](O[C@@H]2O[C@@H](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@H](O)C1O
• InChI: InChI=1S/C46H79N3O26S2/c1-4-28-22-29(30(52)11-8-14-47-35(53)13-16-67-19-20-68-18-15-48-43(58)31(75-77(64,65)66)12-17-69-76(61,62)63)23-32(41(28)74-46-40(57)39(56)37(54)25(2)70-46)72-45-36(49-26(3)51)42(38(55)34(24-50)73-45)71-33(44(59)60)21-27-9-6-5-7-10-27/h25,27-29,31-34,36-42,45-46,50,54-57H,4-24H2,1-3H3,(H,47,53)(H,48,58)(H,49,51)(H,59,60)(H,61,62,63)(H,64,65,66)/t25?,28?,29?,31-,32+,33-,34-,36?,37+,38-,39-,40?,41+,42?,45+,46-/m0/s1
• InChIKey: SAQOUVYLXNBQSB-STQQUHGWSA-N
• XLogP: -2.19
• TPSA: 434.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 33
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.27
LogP ≤ 5	-2.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,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,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 157263774) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,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,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,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,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,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)CCOCCOCCNC(=O)[C@H](CCOS(=O)(=O)O)OS(=O)(=O)O)C[C@@H](O[C@@H]2O[C@@H](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@H](O)C1O.

What is the InChIKey of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,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 SAQOUVYLXNBQSB-STQQUHGWSA-N. The full InChI is InChI=1S/C46H79N3O26S2/c1-4-28-22-29(30(52)11-8-14-47-35(53)13-16-67-19-20-68-18-15-48-43(58)31(75-77(64,65)66)12-17-69-76(61,62)63)23-32(41(28)74-46-40(57)39(56)37(54)25(2)70-46)72-45-36(49-26(3)51)42(38(55)34(24-50)73-45)71-33(44(59)60)21-27-9-6-5-7-10-27/h25,27-29,31-34,36-42,45-46,50,54-57H,4-24H2,1-3H3,(H,47,53)(H,48,58)(H,49,51)(H,59,60)(H,61,62,63)(H,64,65,66)/t25?,28?,29?,31-,32+,33-,34-,36?,37+,38-,39-,40?,41+,42?,45+,46-/m0/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,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,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,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 1154.27 g/mol, XLogP of -2.19, 33 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[(2S)-2,4-disulfooxybutanoyl]amino]ethoxy]ethoxy]propanoylamino]butanoyl]-3-ethyl-2-[(2S,4S,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 157263774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).