(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C41H57N7O16S — CID 138492287

About (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138492287) has the molecular formula C41H57N7O16S and a molecular weight of 936.01 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 138492287
• Molecular Formula: C41H57N7O16S
• Molecular Weight: 936.01 g/mol
• Exact Mass: 935.36
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)CC[C@@H](c1cn(CCCS(=O)(=O)O)nn1)N1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C41H57N7O16S/c1-21(2)32(44-29(49)13-11-27(48-30(50)14-15-31(48)51)26-19-47(46-45-26)16-7-17-65(60,61)62)38(56)42-22(3)37(55)43-25-10-8-24(20-63-40(59)41(4,5)6)23(18-25)9-12-28-33(52)34(53)35(54)36(64-28)39(57)58/h8,10,14-15,18-19,21-22,27-28,32-36,52-54H,7,9,11-13,16-17,20H2,1-6H3,(H,42,56)(H,43,55)(H,44,49)(H,57,58)(H,60,61,62)/t22-,27-,28-,32-,33-,34+,35-,36-/m0/s1
• InChIKey: NRKPPPQJATUPGV-ORTRITPCSA-N
• XLogP: -0.46
• TPSA: 343.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.01
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138492287) is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)[C@H](NC(=O)CC[C@@H](c1cn(CCCS(=O)(=O)O)nn1)N1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is NRKPPPQJATUPGV-ORTRITPCSA-N. The full InChI is InChI=1S/C41H57N7O16S/c1-21(2)32(44-29(49)13-11-27(48-30(50)14-15-31(48)51)26-19-47(46-45-26)16-7-17-65(60,61)62)38(56)42-22(3)37(55)43-25-10-8-24(20-63-40(59)41(4,5)6)23(18-25)9-12-28-33(52)34(53)35(54)36(64-28)39(57)58/h8,10,14-15,18-19,21-22,27-28,32-36,52-54H,7,9,11-13,16-17,20H2,1-6H3,(H,42,56)(H,43,55)(H,44,49)(H,57,58)(H,60,61,62)/t22-,27-,28-,32-,33-,34+,35-,36-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 936.01 g/mol, XLogP of -0.46, 21 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-2-[[(4S)-4-(2,5-dioxopyrrol-1-yl)-4-[1-(3-sulfopropyl)triazol-4-yl]butanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138492287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).