4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide

C13H17N7O3 — CID 139584846

About 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide

4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide (PubChem CID 139584846) has the molecular formula C13H17N7O3 and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide
• PubChem CID: 139584846
• Molecular Formula: C13H17N7O3
• Molecular Weight: 319.33 g/mol
• Exact Mass: 319.14
• IUPAC Name: 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide
• SMILES: [H]/N=C(\N)C=CNC(=O)c1cc(NC(=O)[C@@H]2C[C@@H](O)C(N)=N2)c[nH]1
• InChI: InChI=1S/C13H17N7O3/c14-10(15)1-2-17-12(22)7-3-6(5-18-7)19-13(23)8-4-9(21)11(16)20-8/h1-3,5,8-9,18,21H,4H2,(H3,14,15)(H2,16,20)(H,17,22)(H,19,23)/t8-,9+/m0/s1
• InChIKey: AFDQPSWDNPFMNH-DTWKUNHWSA-N
• XLogP: -1.38
• TPSA: 182.47 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	319.33
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide (CID 139584846) is 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide is [H]/N=C(\N)C=CNC(=O)c1cc(NC(=O)[C@@H]2C[C@@H](O)C(N)=N2)c[nH]1.

What is the InChIKey of 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide?

The InChIKey is AFDQPSWDNPFMNH-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H17N7O3/c14-10(15)1-2-17-12(22)7-3-6(5-18-7)19-13(23)8-4-9(21)11(16)20-8/h1-3,5,8-9,18,21H,4H2,(H3,14,15)(H2,16,20)(H,17,22)(H,19,23)/t8-,9+/m0/s1.

What are the key properties of 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide?

4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide has a molecular weight of 319.33 g/mol, XLogP of -1.38, 5 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4R)-5-amino-4-hydroxy-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminoprop-1-enyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 139584846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).