(2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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

C49H82N6O30S3 — CID 157059129

About (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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 157059129) has the molecular formula C49H82N6O30S3 and a molecular weight of 1331.41 g/mol. Its IUPAC name is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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: 157059129
• Molecular Formula: C49H82N6O30S3
• Molecular Weight: 1331.41 g/mol
• Exact Mass: 1330.42
• IUPAC Name: (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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)c2cn(C(COS(=O)(=O)O)(COS(=O)(=O)O)COS(=O)(=O)O)nn2)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/C49H82N6O30S3/c1-4-30-20-31(21-34(43(30)85-48-42(63)41(62)39(60)27(2)81-48)83-47-38(52-28(3)57)44(40(61)36(23-56)84-47)82-35(46(65)66)19-29-9-6-5-7-10-29)33(58)11-8-13-50-37(59)12-15-76-17-18-77-16-14-51-45(64)32-22-55(54-53-32)49(24-78-86(67,68)69,25-79-87(70,71)72)26-80-88(73,74)75/h22,27,29-31,34-36,38-44,47-48,56,60-63H,4-21,23-26H2,1-3H3,(H,50,59)(H,51,64)(H,52,57)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/t27?,30?,31?,34-,35+,36+,38?,39-,40+,41+,42?,43-,44?,47-,48+/m1/s1
• InChIKey: VVSHRIYLGGFFHK-HYJXIPGYSA-N
• XLogP: -3.52
• TPSA: 528.94 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 37
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.41
LogP ≤ 5	-3.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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 157059129) is (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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)c2cn(C(COS(=O)(=O)O)(COS(=O)(=O)O)COS(=O)(=O)O)nn2)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-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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 VVSHRIYLGGFFHK-HYJXIPGYSA-N. The full InChI is InChI=1S/C49H82N6O30S3/c1-4-30-20-31(21-34(43(30)85-48-42(63)41(62)39(60)27(2)81-48)83-47-38(52-28(3)57)44(40(61)36(23-56)84-47)82-35(46(65)66)19-29-9-6-5-7-10-29)33(58)11-8-13-50-37(59)12-15-76-17-18-77-16-14-51-45(64)32-22-55(54-53-32)49(24-78-86(67,68)69,25-79-87(70,71)72)26-80-88(73,74)75/h22,27,29-31,34-36,38-44,47-48,56,60-63H,4-21,23-26H2,1-3H3,(H,50,59)(H,51,64)(H,52,57)(H,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)/t27?,30?,31?,34-,35+,36+,38?,39-,40+,41+,42?,43-,44?,47-,48+/m1/s1.

What are the key properties of (2S)-2-[(2R,5R,6S)-3-acetamido-2-[(1R,2R)-5-[4-[3-[2-[2-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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 1331.41 g/mol, XLogP of -3.52, 37 rotatable bonds, 12 hydrogen bond donors, and 29 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-[[1-[1,3-disulfooxy-2-(sulfooxymethyl)propan-2-yl]triazole-4-carbonyl]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 157059129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).