(2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C35H48N4O12 — CID 161172982

About (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 161172982) has the molecular formula C35H48N4O12 and a molecular weight of 716.78 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 161172982
• Molecular Formula: C35H48N4O12
• Molecular Weight: 716.78 g/mol
• Exact Mass: 716.33
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: C=C1C=CC(=O)N1CC(=O)N[C@H](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)C(C)C
• InChI: InChI=1S/C35H48N4O12/c1-17(2)26(38-24(40)15-39-18(3)8-13-25(39)41)32(46)36-19(4)31(45)37-22-11-9-21(16-50-34(49)35(5,6)7)20(14-22)10-12-23-27(42)28(43)29(44)30(51-23)33(47)48/h8-9,11,13-14,17,19,23,26-30,42-44H,3,10,12,15-16H2,1-2,4-7H3,(H,36,46)(H,37,45)(H,38,40)(H,47,48)/t19-,23-,26-,27-,28+,29-,30-/m0/s1
• InChIKey: HSCGWBFVLKFVBN-JQUBKCPESA-N
• XLogP: 0.14
• TPSA: 241.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.78
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 161172982) is (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=C1C=CC(=O)N1CC(=O)N[C@H](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)C(C)C.

What is the InChIKey of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is HSCGWBFVLKFVBN-JQUBKCPESA-N. The full InChI is InChI=1S/C35H48N4O12/c1-17(2)26(38-24(40)15-39-18(3)8-13-25(39)41)32(46)36-19(4)31(45)37-22-11-9-21(16-50-34(49)35(5,6)7)20(14-22)10-12-23-27(42)28(43)29(44)30(51-23)33(47)48/h8-9,11,13-14,17,19,23,26-30,42-44H,3,10,12,15-16H2,1-2,4-7H3,(H,36,46)(H,37,45)(H,38,40)(H,47,48)/t19-,23-,26-,27-,28+,29-,30-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[2-(2,2-dimethylpropanoyloxymethyl)-5-[[(2S)-2-[[(2S)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]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)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 716.78 g/mol, XLogP of 0.14, 14 rotatable bonds, 7 hydrogen bond donors, and 11 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)-3-methyl-2-[[2-(2-methylidene-5-oxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]amino]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 161172982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).