(2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C35H53N3O12 — CID 158220785

About (2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 158220785) has the molecular formula C35H53N3O12 and a molecular weight of 707.82 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 158220785
• Molecular Formula: C35H53N3O12
• Molecular Weight: 707.82 g/mol
• Exact Mass: 707.36
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(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/C35H53N3O12/c1-8-9-25(40)36-16-26(41)38-27(18(2)3)32(45)37-19(4)23(39)15-20-10-11-22(17-49-34(48)35(5,6)7)21(14-20)12-13-24-28(42)29(43)30(44)31(50-24)33(46)47/h10-11,14,18-19,24,27-31,42-44H,8-9,12-13,15-17H2,1-7H3,(H,36,40)(H,37,45)(H,38,41)(H,46,47)/t19-,24-,27-,28-,29+,30-,31-/m0/s1
• InChIKey: QZNMYGFYQQZLDS-OLIFQLSCSA-N
• XLogP: 0.32
• TPSA: 237.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.82
LogP ≤ 5	0.32
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-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 158220785) is (2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Cc1ccc(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-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QZNMYGFYQQZLDS-OLIFQLSCSA-N. The full InChI is InChI=1S/C35H53N3O12/c1-8-9-25(40)36-16-26(41)38-27(18(2)3)32(45)37-19(4)23(39)15-20-10-11-22(17-49-34(48)35(5,6)7)21(14-20)12-13-24-28(42)29(43)30(44)31(50-24)33(46)47/h10-11,14,18-19,24,27-31,42-44H,8-9,12-13,15-17H2,1-7H3,(H,36,40)(H,37,45)(H,38,41)(H,46,47)/t19-,24-,27-,28-,29+,30-,31-/m0/s1.

What are the key properties of (2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6S)-6-[2-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 707.82 g/mol, XLogP of 0.32, 17 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-[5-[(3S)-3-[[(2S)-2-[[2-(butanoylamino)acetyl]amino]-3-methylbutanoyl]amino]-2-oxobutyl]-2-(2,2-dimethylpropanoyloxymethyl)phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 158220785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).