bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid

C26H42N4O16S — CID 54688605

IUPACbis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid
SMILESC[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@@H]1C.C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@@H]1C.O=S(=O)(O)O
InChIInChI=1S/2C13H20N2O6.H2O4S/c2*1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10;1-5(2,3)4/h2*4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19);(H2,1,2,3,4)/t2*4-,5+,7+,9+,10-,11-;/m00./s1
InChIKeyFOBDHAMVQNURED-LWTNDNBJSA-N
MW698.70 g/mol
LogP-4.02
Rot. Bonds4

About bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid

bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid (PubChem CID 54688605) has the molecular formula C26H42N4O16S and a molecular weight of 698.70 g/mol. Its IUPAC name is bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid.

Molecular Properties

Compound Namebis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid
PubChem CID54688605
Molecular FormulaC26H42N4O16S
Molecular Weight698.70 g/mol
Exact Mass698.23
IUPAC Namebis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid
SMILESC[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@@H]1C.C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@@H]1C.O=S(=O)(O)O
InChIInChI=1S/2C13H20N2O6.H2O4S/c2*1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10;1-5(2,3)4/h2*4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19);(H2,1,2,3,4)/t2*4-,5+,7+,9+,10-,11-;/m00./s1
InChIKeyFOBDHAMVQNURED-LWTNDNBJSA-N
XLogP-4.02
TPSA358.82 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.70
LogP ≤ 5-4.02
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid?
The IUPAC name of bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid (CID 54688605) is bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid.
What is the SMILES notation for bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid?
The canonical SMILES for bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid is C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@@H]1C.C[C@H](N)C(=O)N[C@@H]1[C@H]2C(=C(O)C[C@@H](O)[C@@H]2O)C(=O)O[C@@H]1C.O=S(=O)(O)O.
What is the InChIKey of bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid?
The InChIKey is FOBDHAMVQNURED-LWTNDNBJSA-N. The full InChI is InChI=1S/2C13H20N2O6.H2O4S/c2*1-4(14)12(19)15-10-5(2)21-13(20)8-6(16)3-7(17)11(18)9(8)10;1-5(2,3)4/h2*4-5,7,9-11,16-18H,3,14H2,1-2H3,(H,15,19);(H2,1,2,3,4)/t2*4-,5+,7+,9+,10-,11-;/m00./s1.
What are the key properties of bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid?
bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid has a molecular weight of 698.70 g/mol, XLogP of -4.02, 4 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide);sulfuric acid is sourced from PubChem (CID 54688605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).