(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

C23H30N8O5S2 — CID 59159612

About (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 59159612) has the molecular formula C23H30N8O5S2 and a molecular weight of 562.68 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• PubChem CID: 59159612
• Molecular Formula: C23H30N8O5S2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.18
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• SMILES: Cc1cc(CNc2cccc(S(=O)(=O)Nc3ccsc3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)n(C)n1
• InChI: InChI=1S/C23H30N8O5S2/c1-14-11-16(31(2)29-14)13-27-15-5-3-6-17(12-15)38(35,36)30-18-8-10-37-20(18)21(32)28-19(22(33)34)7-4-9-26-23(24)25/h3,5-6,8,10-12,19,27,30H,4,7,9,13H2,1-2H3,(H,28,32)(H,33,34)(H4,24,25,26)/t19-/m0/s1
• InChIKey: FVADIWDDVDCHMM-IBGZPJMESA-N
• XLogP: 1.44
• TPSA: 206.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 59159612) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

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

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is Cc1cc(CNc2cccc(S(=O)(=O)Nc3ccsc3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)n(C)n1.

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

The InChIKey is FVADIWDDVDCHMM-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N8O5S2/c1-14-11-16(31(2)29-14)13-27-15-5-3-6-17(12-15)38(35,36)30-18-8-10-37-20(18)21(32)28-19(22(33)34)7-4-9-26-23(24)25/h3,5-6,8,10-12,19,27,30H,4,7,9,13H2,1-2H3,(H,28,32)(H,33,34)(H4,24,25,26)/t19-/m0/s1.

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

(2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 562.68 g/mol, XLogP of 1.44, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[3-[(2,5-dimethylpyrazol-3-yl)methylamino]phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 59159612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).