(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid

C22H39N7O5S — CID 134824489

About (2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 134824489) has the molecular formula C22H39N7O5S and a molecular weight of 513.67 g/mol. Its IUPAC name is (2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 134824489
• Molecular Formula: C22H39N7O5S
• Molecular Weight: 513.67 g/mol
• Exact Mass: 513.27
• IUPAC Name: (2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NC(N)=NCCC[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O
• InChI: InChI=1S/C22H39N7O5S/c23-21(24)26-12-6-7-14(20(32)33)27-18(31)10-2-1-5-11-25-17(30)9-4-3-8-16-19-15(13-35-16)28-22(34)29-19/h14-16,19H,1-13H2,(H,25,30)(H,27,31)(H,32,33)(H4,23,24,26)(H2,28,29,34)/t14-,15-,16-,19-/m0/s1
• InChIKey: FPPAZWMKNNJZJW-FPXQBCRKSA-N
• XLogP: 0.01
• TPSA: 201.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.67
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	7
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid (CID 134824489) is (2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid.

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

The canonical SMILES for (2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O.

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

The InChIKey is FPPAZWMKNNJZJW-FPXQBCRKSA-N. The full InChI is InChI=1S/C22H39N7O5S/c23-21(24)26-12-6-7-14(20(32)33)27-18(31)10-2-1-5-11-25-17(30)9-4-3-8-16-19-15(13-35-16)28-22(34)29-19/h14-16,19H,1-13H2,(H,25,30)(H,27,31)(H,32,33)(H4,23,24,26)(H2,28,29,34)/t14-,15-,16-,19-/m0/s1.

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

(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 513.67 g/mol, XLogP of 0.01, 17 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 134824489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).