(2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C21H25N7O5S2 — CID 59159584

About (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 59159584) has the molecular formula C21H25N7O5S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• PubChem CID: 59159584
• Molecular Formula: C21H25N7O5S2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.14
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• SMILES: Cn1cc(-c2ccc(S(=O)(=O)Nc3ccsc3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc2)cn1
• InChI: InChI=1S/C21H25N7O5S2/c1-28-12-14(11-25-28)13-4-6-15(7-5-13)35(32,33)27-16-8-10-34-18(16)19(29)26-17(20(30)31)3-2-9-24-21(22)23/h4-8,10-12,17,27H,2-3,9H2,1H3,(H,26,29)(H,30,31)(H4,22,23,24)/t17-/m0/s1
• InChIKey: AGMNAJXIXBRFAV-KRWDZBQOSA-N
• XLogP: 1.19
• TPSA: 194.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 59159584) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is Cn1cc(-c2ccc(S(=O)(=O)Nc3ccsc3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc2)cn1.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The InChIKey is AGMNAJXIXBRFAV-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H25N7O5S2/c1-28-12-14(11-25-28)13-4-6-15(7-5-13)35(32,33)27-16-8-10-34-18(16)19(29)26-17(20(30)31)3-2-9-24-21(22)23/h4-8,10-12,17,27H,2-3,9H2,1H3,(H,26,29)(H,30,31)(H4,22,23,24)/t17-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

(2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 519.61 g/mol, XLogP of 1.19, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 59159584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).