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

C19H24N4O7S — CID 87275103

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

(2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]phenyl]-2-nitramidopropanoic acid (PubChem CID 87275103) has the molecular formula C19H24N4O7S and a molecular weight of 452.49 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]pentanoyloxy]phenyl]-2-nitramidopropanoic 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]pentanoyloxy]phenyl]-2-nitramidopropanoic acid
• PubChem CID: 87275103
• Molecular Formula: C19H24N4O7S
• Molecular Weight: 452.49 g/mol
• Exact Mass: 452.14
• IUPAC Name: (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]phenyl]-2-nitramidopropanoic acid
• SMILES: O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)Oc2ccc(C[C@H](N[N+](=O)[O-])C(=O)O)cc2)N1
• InChI: InChI=1S/C19H24N4O7S/c24-16(4-2-1-3-15-17-14(10-31-15)20-19(27)21-17)30-12-7-5-11(6-8-12)9-13(18(25)26)22-23(28)29/h5-8,13-15,17,22H,1-4,9-10H2,(H,25,26)(H2,20,21,27)/t13-,14-,15-,17-/m0/s1
• InChIKey: NJOHVBMPHHGSNB-JKQORVJESA-N
• XLogP: 1.09
• TPSA: 159.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.49
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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]pentanoyloxy]phenyl]-2-nitramidopropanoic 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]pentanoyloxy]phenyl]-2-nitramidopropanoic acid (CID 87275103) is (2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]phenyl]-2-nitramidopropanoic 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]pentanoyloxy]phenyl]-2-nitramidopropanoic 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]pentanoyloxy]phenyl]-2-nitramidopropanoic acid is O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)Oc2ccc(C[C@H](N[N+](=O)[O-])C(=O)O)cc2)N1.

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]pentanoyloxy]phenyl]-2-nitramidopropanoic acid?

The InChIKey is NJOHVBMPHHGSNB-JKQORVJESA-N. The full InChI is InChI=1S/C19H24N4O7S/c24-16(4-2-1-3-15-17-14(10-31-15)20-19(27)21-17)30-12-7-5-11(6-8-12)9-13(18(25)26)22-23(28)29/h5-8,13-15,17,22H,1-4,9-10H2,(H,25,26)(H2,20,21,27)/t13-,14-,15-,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]pentanoyloxy]phenyl]-2-nitramidopropanoic acid?

(2S)-3-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxy]phenyl]-2-nitramidopropanoic acid has a molecular weight of 452.49 g/mol, XLogP of 1.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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]pentanoyloxy]phenyl]-2-nitramidopropanoic acid is sourced from PubChem (CID 87275103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).