N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide

C38H25N17O11S3 — CID 151446884

About N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide

N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide (PubChem CID 151446884) has the molecular formula C38H25N17O11S3 and a molecular weight of 991.93 g/mol. Its IUPAC name is N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 151446884
• Molecular Formula: C38H25N17O11S3
• Molecular Weight: 991.93 g/mol
• Exact Mass: 991.11
• IUPAC Name: N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide
• SMILES: O=C(Nc1[nH]nc(N(NC(=O)c2nccs2)C(=O)c2nc(NC(=O)c3ncco3)c(NC(=O)c3ccco3)[nH]2)c1N(NC(=O)c1cccs1)C(=O)c1nscc1NC(=O)c1ccc[nH]1)c1ccon1
• InChI: InChI=1S/C38H25N17O11S3/c56-29(17-4-1-8-39-17)42-19-16-69-53-22(19)37(62)54(50-32(59)21-6-3-14-67-21)23-24(45-30(57)18-7-12-66-52-18)48-49-28(23)55(51-34(61)36-41-10-15-68-36)38(63)27-43-25(46-31(58)20-5-2-11-64-20)26(44-27)47-33(60)35-40-9-13-65-35/h1-16,39H,(H,42,56)(H,43,44)(H,46,58)(H,47,60)(H,50,59)(H,51,61)(H2,45,48,49,57)
• InChIKey: PFRJARBOBZNRAP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 379.35 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.93
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide (CID 151446884) is N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide is O=C(Nc1[nH]nc(N(NC(=O)c2nccs2)C(=O)c2nc(NC(=O)c3ncco3)c(NC(=O)c3ccco3)[nH]2)c1N(NC(=O)c1cccs1)C(=O)c1nscc1NC(=O)c1ccc[nH]1)c1ccon1.

What is the InChIKey of N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is PFRJARBOBZNRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N17O11S3/c56-29(17-4-1-8-39-17)42-19-16-69-53-22(19)37(62)54(50-32(59)21-6-3-14-67-21)23-24(45-30(57)18-7-12-66-52-18)48-49-28(23)55(51-34(61)36-41-10-15-68-36)38(63)27-43-25(46-31(58)20-5-2-11-64-20)26(44-27)47-33(60)35-40-9-13-65-35/h1-16,39H,(H,42,56)(H,43,44)(H,46,58)(H,47,60)(H,50,59)(H,51,61)(H2,45,48,49,57).

What are the key properties of N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide?

N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 991.93 g/mol, XLogP of 4.00, 14 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-(furan-2-carbonylamino)-4-(1,3-oxazole-2-carbonylamino)-1H-imidazole-2-carbonyl]-(1,3-thiazole-2-carbonylamino)amino]-4-[[4-(1H-pyrrole-2-carbonylamino)-1,2-thiazole-3-carbonyl]-(thiophene-2-carbonylamino)amino]-1H-pyrazol-5-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 151446884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).