7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid

C26H34N2O11S — CID 174271771

IUPAC7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
SMILESC=CCC(OC(=O)N(C)[C@H](C(N)=O)C(C)C)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2cc(C(=O)O)sc12
InChIInChI=1S/C26H34N2O11S/c1-5-6-14(39-26(36)28(4)18(11(2)3)23(27)33)12-7-8-15(13-9-17(24(34)35)40-22(12)13)37-25-21(32)20(31)19(30)16(10-29)38-25/h5,7-9,11,14,16,18-21,25,29-32H,1,6,10H2,2-4H3,(H2,27,33)(H,34,35)/t14?,16-,18+,19+,20+,21-,25-/m1/s1
InChIKeyIENOGRJBRGFDLZ-OKJKZQCPSA-N
MW582.63 g/mol
LogP0.97
Rot. Bonds11

About 7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid

7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid (PubChem CID 174271771) has the molecular formula C26H34N2O11S and a molecular weight of 582.63 g/mol. Its IUPAC name is 7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
PubChem CID174271771
Molecular FormulaC26H34N2O11S
Molecular Weight582.63 g/mol
Exact Mass582.19
IUPAC Name7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid
SMILESC=CCC(OC(=O)N(C)[C@H](C(N)=O)C(C)C)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2cc(C(=O)O)sc12
InChIInChI=1S/C26H34N2O11S/c1-5-6-14(39-26(36)28(4)18(11(2)3)23(27)33)12-7-8-15(13-9-17(24(34)35)40-22(12)13)37-25-21(32)20(31)19(30)16(10-29)38-25/h5,7-9,11,14,16,18-21,25,29-32H,1,6,10H2,2-4H3,(H2,27,33)(H,34,35)/t14?,16-,18+,19+,20+,21-,25-/m1/s1
InChIKeyIENOGRJBRGFDLZ-OKJKZQCPSA-N
XLogP0.97
TPSA209.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 50.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid (CID 174271771) is 7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid is C=CCC(OC(=O)N(C)[C@H](C(N)=O)C(C)C)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c2cc(C(=O)O)sc12.
What is the InChIKey of 7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?
The InChIKey is IENOGRJBRGFDLZ-OKJKZQCPSA-N. The full InChI is InChI=1S/C26H34N2O11S/c1-5-6-14(39-26(36)28(4)18(11(2)3)23(27)33)12-7-8-15(13-9-17(24(34)35)40-22(12)13)37-25-21(32)20(31)19(30)16(10-29)38-25/h5,7-9,11,14,16,18-21,25,29-32H,1,6,10H2,2-4H3,(H2,27,33)(H,34,35)/t14?,16-,18+,19+,20+,21-,25-/m1/s1.
What are the key properties of 7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid?
7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid has a molecular weight of 582.63 g/mol, XLogP of 0.97, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxybut-3-enyl]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 174271771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).