(2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid

C26H31N7O7S2 — CID 59248177

About (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid

(2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid (PubChem CID 59248177) has the molecular formula C26H31N7O7S2 and a molecular weight of 617.71 g/mol. Its IUPAC name is (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid
• PubChem CID: 59248177
• Molecular Formula: C26H31N7O7S2
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.17
• IUPAC Name: (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)O)n1cc(COc2ccc3nc(SOON)sc3c2)nn1
• InChI: InChI=1S/C26H31N7O7S2/c1-15(2)23(24(34)29-21(25(35)36)11-16-3-5-18(6-4-16)37-10-9-27)33-13-17(31-32-33)14-38-19-7-8-20-22(12-19)41-26(30-20)42-40-39-28/h3-8,12-13,15,21,23H,9-11,14,27-28H2,1-2H3,(H,29,34)(H,35,36)/t21-,23-/m0/s1
• InChIKey: IVZZNJHCPOERBI-GMAHTHKFSA-N
• XLogP: 2.64
• TPSA: 198.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid (CID 59248177) is (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid is CC(C)[C@@H](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)O)n1cc(COc2ccc3nc(SOON)sc3c2)nn1.

What is the InChIKey of (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid?

The InChIKey is IVZZNJHCPOERBI-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H31N7O7S2/c1-15(2)23(24(34)29-21(25(35)36)11-16-3-5-18(6-4-16)37-10-9-27)33-13-17(31-32-33)14-38-19-7-8-20-22(12-19)41-26(30-20)42-40-39-28/h3-8,12-13,15,21,23H,9-11,14,27-28H2,1-2H3,(H,29,34)(H,35,36)/t21-,23-/m0/s1.

What are the key properties of (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid?

(2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid has a molecular weight of 617.71 g/mol, XLogP of 2.64, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(2-aminoethoxy)phenyl]-2-[[(2S)-2-[4-[(2-aminoperoxysulfanyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]-3-methylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 59248177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).