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

C22H25N7O6S2 — CID 59159632

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

(2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 59159632) has the molecular formula C22H25N7O6S2 and a molecular weight of 547.62 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• PubChem CID: 59159632
• Molecular Formula: C22H25N7O6S2
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.13
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• SMILES: COc1ncc(-c2ccc(S(=O)(=O)Nc3ccsc3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cc2)cn1
• InChI: InChI=1S/C22H25N7O6S2/c1-35-22-26-11-14(12-27-22)13-4-6-15(7-5-13)37(33,34)29-16-8-10-36-18(16)19(30)28-17(20(31)32)3-2-9-25-21(23)24/h4-8,10-12,17,29H,2-3,9H2,1H3,(H,28,30)(H,31,32)(H4,23,24,25)/t17-/m0/s1
• InChIKey: OZDXWPPOXVTODS-KRWDZBQOSA-N
• XLogP: 1.25
• TPSA: 211.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	5
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-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 59159632) is (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

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

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is COc1ncc(-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-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The InChIKey is OZDXWPPOXVTODS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N7O6S2/c1-35-22-26-11-14(12-27-22)13-4-6-15(7-5-13)37(33,34)29-16-8-10-36-18(16)19(30)28-17(20(31)32)3-2-9-25-21(23)24/h4-8,10-12,17,29H,2-3,9H2,1H3,(H,28,30)(H,31,32)(H4,23,24,25)/t17-/m0/s1.

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

(2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 547.62 g/mol, XLogP of 1.25, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-2-[[3-[[4-(2-methoxypyrimidin-5-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 59159632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).