(2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid

C19H26N4O4S — CID 140875980

About (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid

(2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid (PubChem CID 140875980) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid
• PubChem CID: 140875980
• Molecular Formula: C19H26N4O4S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.17
• IUPAC Name: (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid
• SMILES: NN[C@@H](Cc1ccc(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1)C(=O)O
• InChI: InChI=1S/C19H26N4O4S/c20-23-13(18(25)26)9-11-5-7-12(8-6-11)15(24)3-1-2-4-16-17-14(10-28-16)21-19(27)22-17/h5-8,13-14,16-17,23H,1-4,9-10,20H2,(H,25,26)(H2,21,22,27)/t13-,14-,16-,17-/m0/s1
• InChIKey: HHPASOUNTNMMPG-OTRWWLKZSA-N
• XLogP: 1.05
• TPSA: 133.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid?

The IUPAC name of (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid (CID 140875980) is (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid.

What is the SMILES notation for (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid?

The canonical SMILES for (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid is NN[C@@H](Cc1ccc(C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid?

The InChIKey is HHPASOUNTNMMPG-OTRWWLKZSA-N. The full InChI is InChI=1S/C19H26N4O4S/c20-23-13(18(25)26)9-11-5-7-12(8-6-11)15(24)3-1-2-4-16-17-14(10-28-16)21-19(27)22-17/h5-8,13-14,16-17,23H,1-4,9-10,20H2,(H,25,26)(H2,21,22,27)/t13-,14-,16-,17-/m0/s1.

What are the key properties of (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid?

(2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid has a molecular weight of 406.51 g/mol, XLogP of 1.05, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl]phenyl]-2-hydrazinylpropanoic acid is sourced from PubChem (CID 140875980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).