(2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide

C31H28N6O5S — CID 174675607

About (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide

(2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide (PubChem CID 174675607) has the molecular formula C31H28N6O5S and a molecular weight of 596.67 g/mol. Its IUPAC name is (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide
• PubChem CID: 174675607
• Molecular Formula: C31H28N6O5S
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.18
• IUPAC Name: (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc(-c3ccc(NC(=O)[C@@H]4C=CCN4c4cc(C=O)no4)cc3)cs2)cc1
• InChI: InChI=1S/C31H28N6O5S/c1-19(39)36-14-2-4-26(36)29(40)32-23-12-8-21(9-13-23)31-34-25(18-43-31)20-6-10-22(11-7-20)33-30(41)27-5-3-15-37(27)28-16-24(17-38)35-42-28/h3,5-13,16-18,26-27H,2,4,14-15H2,1H3,(H,32,40)(H,33,41)/t26-,27-/m0/s1
• InChIKey: FERFJLYDANTQCB-SVBPBHIXSA-N
• XLogP: 4.61
• TPSA: 137.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide?

The IUPAC name of (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide (CID 174675607) is (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide.

What is the SMILES notation for (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide?

The canonical SMILES for (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc(-c3ccc(NC(=O)[C@@H]4C=CCN4c4cc(C=O)no4)cc3)cs2)cc1.

What is the InChIKey of (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide?

The InChIKey is FERFJLYDANTQCB-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H28N6O5S/c1-19(39)36-14-2-4-26(36)29(40)32-23-12-8-21(9-13-23)31-34-25(18-43-31)20-6-10-22(11-7-20)33-30(41)27-5-3-15-37(27)28-16-24(17-38)35-42-28/h3,5-13,16-18,26-27H,2,4,14-15H2,1H3,(H,32,40)(H,33,41)/t26-,27-/m0/s1.

What are the key properties of (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide?

(2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 596.67 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-(3-formyl-1,2-oxazol-5-yl)-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 174675607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).