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

C21H27N7O5S2 — CID 69098362

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

(2S)-5-(diaminomethylamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 69098362) has the molecular formula C21H27N7O5S2 and a molecular weight of 521.63 g/mol. Its IUPAC name is (2S)-5-(diaminomethylamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid
• PubChem CID: 69098362
• Molecular Formula: C21H27N7O5S2
• Molecular Weight: 521.63 g/mol
• Exact Mass: 521.15
• IUPAC Name: (2S)-5-(diaminomethylamino)-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](CCCNC(N)N)C(=O)O)cc2)cn1
• InChI: InChI=1S/C21H27N7O5S2/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/h4-8,10-12,17,21,24,27H,2-3,9,22-23H2,1H3,(H,26,29)(H,30,31)/t17-/m0/s1
• InChIKey: NUYFXPSLEAGQSO-KRWDZBQOSA-N
• XLogP: 0.70
• TPSA: 194.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.63
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-5-(diaminomethylamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 69098362) is (2S)-5-(diaminomethylamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid.

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

The canonical SMILES for (2S)-5-(diaminomethylamino)-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](CCCNC(N)N)C(=O)O)cc2)cn1.

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

The InChIKey is NUYFXPSLEAGQSO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N7O5S2/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/h4-8,10-12,17,21,24,27H,2-3,9,22-23H2,1H3,(H,26,29)(H,30,31)/t17-/m0/s1.

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

(2S)-5-(diaminomethylamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 521.63 g/mol, XLogP of 0.70, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylamino)-2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]sulfonylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 69098362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).