(2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid

C35H48ClN5O15S — CID 67315817

About (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid

(2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid (PubChem CID 67315817) has the molecular formula C35H48ClN5O15S and a molecular weight of 846.31 g/mol. Its IUPAC name is (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid.

Molecular Properties

• Compound Name: (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid
• PubChem CID: 67315817
• Molecular Formula: C35H48ClN5O15S
• Molecular Weight: 846.31 g/mol
• Exact Mass: 845.26
• IUPAC Name: (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid
• SMILES: CC(CC(=O)N[C@@H](CC(=O)O)C(=O)O)Oc1no[n+]([O-])c1S(=O)(=O)c1ccc(Cl)cc1.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC
• InChI: InChI=1S/C19H32N2O5.C16H16ClN3O10S/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;1-8(6-12(21)18-11(16(24)25)7-13(22)23)29-14-15(20(26)30-19-14)31(27,28)10-4-2-9(17)3-5-10/h12-16,20H,4-11H2,1-3H3,(H,23,24);2-5,8,11H,6-7H2,1H3,(H,18,21)(H,22,23)(H,24,25)/t12-,13-,14-,15-,16-;8?,11-/m00/s1
• InChIKey: YSOKMYHOZOVLTL-VZEDMNSVSA-N
• XLogP: 1.94
• 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	846.31
LogP ≤ 5	1.94
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 (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid?

The IUPAC name of (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid (CID 67315817) is (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid.

What is the SMILES notation for (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid?

The canonical SMILES for (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid is CC(CC(=O)N[C@@H](CC(=O)O)C(=O)O)Oc1no[n+]([O-])c1S(=O)(=O)c1ccc(Cl)cc1.CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC.

What is the InChIKey of (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid?

The InChIKey is YSOKMYHOZOVLTL-VZEDMNSVSA-N. The full InChI is InChI=1S/C19H32N2O5.C16H16ClN3O10S/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;1-8(6-12(21)18-11(16(24)25)7-13(22)23)29-14-15(20(26)30-19-14)31(27,28)10-4-2-9(17)3-5-10/h12-16,20H,4-11H2,1-3H3,(H,23,24);2-5,8,11H,6-7H2,1H3,(H,18,21)(H,22,23)(H,24,25)/t12-,13-,14-,15-,16-;8?,11-/m00/s1.

What are the key properties of (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid?

(2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid has a molecular weight of 846.31 g/mol, XLogP of 1.94, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,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-chlorophenyl)sulfonyl-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]butanoylamino]butanedioic acid is sourced from PubChem (CID 67315817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).