(3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid

C27H36FN5O7S — CID 25108691

About (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid

(3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 25108691) has the molecular formula C27H36FN5O7S and a molecular weight of 593.68 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid
• PubChem CID: 25108691
• Molecular Formula: C27H36FN5O7S
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.23
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CC(=O)O)C(=O)CF
• InChI: InChI=1S/C27H36FN5O7S/c1-15(25(38)31-17(12-23(36)37)20(34)13-28)29-26(39)18(11-16-7-3-2-4-8-16)30-22(35)10-6-5-9-21-24-19(14-41-21)32-27(40)33-24/h2-4,7-8,15,17-19,21,24H,5-6,9-14H2,1H3,(H,29,39)(H,30,35)(H,31,38)(H,36,37)(H2,32,33,40)/t15-,17-,18-,19-,21-,24-/m0/s1
• InChIKey: YDCKNEYFIWYFGH-AJBHJIFRSA-N
• XLogP: 0.44
• TPSA: 182.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 25108691) is (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)N[C@@H](CC(=O)O)C(=O)CF.

What is the InChIKey of (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid?

The InChIKey is YDCKNEYFIWYFGH-AJBHJIFRSA-N. The full InChI is InChI=1S/C27H36FN5O7S/c1-15(25(38)31-17(12-23(36)37)20(34)13-28)29-26(39)18(11-16-7-3-2-4-8-16)30-22(35)10-6-5-9-21-24-19(14-41-21)32-27(40)33-24/h2-4,7-8,15,17-19,21,24H,5-6,9-14H2,1H3,(H,29,39)(H,30,35)(H,31,38)(H,36,37)(H2,32,33,40)/t15-,17-,18-,19-,21-,24-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid?

(3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 593.68 g/mol, XLogP of 0.44, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-phenylpropanoyl]amino]propanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 25108691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).