(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C36H49N3O17S — CID 174243146

IUPAC(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCc1ccc(CCCCNC(=O)CN2C[C@](C=O)(N3C(=O)C=CC3=O)C[C@H]2COCCS(=O)(=O)O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C36H49N3O17S/c1-35(2,3)34(49)54-17-22-8-7-21(14-24(22)55-33-30(46)28(44)29(45)31(56-33)32(47)48)6-4-5-11-37-25(41)16-38-19-36(20-40,39-26(42)9-10-27(39)43)15-23(38)18-53-12-13-57(50,51)52/h7-10,14,20,23,28-31,33,44-46H,4-6,11-13,15-19H2,1-3H3,(H,37,41)(H,47,48)(H,50,51,52)/t23-,28-,29-,30+,31-,33+,36+/m0/s1
InChIKeyRUJQNPRJCHLQEZ-ZHRXEIRGSA-N
MW827.86 g/mol
LogP-1.67
Rot. Bonds19

About (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 174243146) has the molecular formula C36H49N3O17S and a molecular weight of 827.86 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID174243146
Molecular FormulaC36H49N3O17S
Molecular Weight827.86 g/mol
Exact Mass827.28
IUPAC Name(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCc1ccc(CCCCNC(=O)CN2C[C@](C=O)(N3C(=O)C=CC3=O)C[C@H]2COCCS(=O)(=O)O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C36H49N3O17S/c1-35(2,3)34(49)54-17-22-8-7-21(14-24(22)55-33-30(46)28(44)29(45)31(56-33)32(47)48)6-4-5-11-37-25(41)16-38-19-36(20-40,39-26(42)9-10-27(39)43)15-23(38)18-53-12-13-57(50,51)52/h7-10,14,20,23,28-31,33,44-46H,4-6,11-13,15-19H2,1-3H3,(H,37,41)(H,47,48)(H,50,51,52)/t23-,28-,29-,30+,31-,33+,36+/m0/s1
InChIKeyRUJQNPRJCHLQEZ-ZHRXEIRGSA-N
XLogP-1.67
TPSA293.14 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.86
LogP ≤ 5-1.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 174243146) is (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(C)C(=O)OCc1ccc(CCCCNC(=O)CN2C[C@](C=O)(N3C(=O)C=CC3=O)C[C@H]2COCCS(=O)(=O)O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RUJQNPRJCHLQEZ-ZHRXEIRGSA-N. The full InChI is InChI=1S/C36H49N3O17S/c1-35(2,3)34(49)54-17-22-8-7-21(14-24(22)55-33-30(46)28(44)29(45)31(56-33)32(47)48)6-4-5-11-37-25(41)16-38-19-36(20-40,39-26(42)9-10-27(39)43)15-23(38)18-53-12-13-57(50,51)52/h7-10,14,20,23,28-31,33,44-46H,4-6,11-13,15-19H2,1-3H3,(H,37,41)(H,47,48)(H,50,51,52)/t23-,28-,29-,30+,31-,33+,36+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 827.86 g/mol, XLogP of -1.67, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[2-(2,2-dimethylpropanoyloxymethyl)-5-[4-[[2-[(2S,4R)-4-(2,5-dioxopyrrol-1-yl)-4-formyl-2-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]butyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 174243146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).