(3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid

C36H51N5O15S — CID 67316162

About (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid

(3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid (PubChem CID 67316162) has the molecular formula C36H51N5O15S and a molecular weight of 825.89 g/mol. Its IUPAC name is (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid
• PubChem CID: 67316162
• Molecular Formula: C36H51N5O15S
• Molecular Weight: 825.89 g/mol
• Exact Mass: 825.31
• IUPAC Name: (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid
• SMILES: CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.Cc1ccc(S(=O)(=O)c2c(OC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)O)no[n+]2[O-])cc1
• InChI: InChI=1S/C19H32N2O5.C17H19N3O10S/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-9-3-5-11(6-4-9)31(27,28)16-15(19-30-20(16)26)29-10(2)7-13(21)18-12(17(24)25)8-14(22)23/h12-16,20H,4-11H2,1-3H3,(H,23,24);3-6,10,12H,7-8H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t12-,13-,14-,15-,16?;10?,12-/m00/s1
• InChIKey: WFVRWXUZIPJHSO-UIBYCHHWSA-N
• XLogP: 1.59
• TPSA: 295.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.89
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid?

The IUPAC name of (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid (CID 67316162) is (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid.

What is the SMILES notation for (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid?

The canonical SMILES for (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid is CCC[C@H](N[C@@H](C)C(=O)N1C(C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.Cc1ccc(S(=O)(=O)c2c(OC(C)CC(=O)N[C@@H](CC(=O)O)C(=O)O)no[n+]2[O-])cc1.

What is the InChIKey of (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid?

The InChIKey is WFVRWXUZIPJHSO-UIBYCHHWSA-N. The full InChI is InChI=1S/C19H32N2O5.C17H19N3O10S/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24;1-9-3-5-11(6-4-9)31(27,28)16-15(19-30-20(16)26)29-10(2)7-13(21)18-12(17(24)25)8-14(22)23/h12-16,20H,4-11H2,1-3H3,(H,23,24);3-6,10,12H,7-8H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t12-,13-,14-,15-,16?;10?,12-/m00/s1.

What are the key properties of (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid?

(3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid has a molecular weight of 825.89 g/mol, XLogP of 1.59, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S)-2-[3-[[4-(4-methylphenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid is sourced from PubChem (CID 67316162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).