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

C32H33N5O5S — CID 58533062

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

(2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-[(2R)-oxolane-2-carbonyl]-2,5-dihydropyrrole-2-carboxamide (PubChem CID 58533062) has the molecular formula C32H33N5O5S and a molecular weight of 599.71 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-[(2R)-oxolane-2-carbonyl]-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-[(2R)-oxolane-2-carbonyl]-2,5-dihydropyrrole-2-carboxamide
• PubChem CID: 58533062
• Molecular Formula: C32H33N5O5S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.22
• IUPAC Name: (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-[(2R)-oxolane-2-carbonyl]-2,5-dihydropyrrole-2-carboxamide
• SMILES: CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc(-c3ccc(NC(=O)[C@@H]4C=CCN4C(=O)[C@H]4CCCO4)cc3)cs2)cc1
• InChI: InChI=1S/C32H33N5O5S/c1-20(38)36-16-2-5-26(36)29(39)33-24-14-10-22(11-15-24)31-35-25(19-43-31)21-8-12-23(13-9-21)34-30(40)27-6-3-17-37(27)32(41)28-7-4-18-42-28/h3,6,8-15,19,26-28H,2,4-5,7,16-18H2,1H3,(H,33,39)(H,34,40)/t26-,27-,28+/m0/s1
• InChIKey: IHXIEJHKEKPHOD-HZFUHODCSA-N
• XLogP: 4.31
• TPSA: 120.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2R)-oxolane-2-carbonyl]-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-[(2R)-oxolane-2-carbonyl]-2,5-dihydropyrrole-2-carboxamide (CID 58533062) is (2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-[(2R)-oxolane-2-carbonyl]-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-[(2R)-oxolane-2-carbonyl]-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-[(2R)-oxolane-2-carbonyl]-2,5-dihydropyrrole-2-carboxamide is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc(-c3ccc(NC(=O)[C@@H]4C=CCN4C(=O)[C@H]4CCCO4)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-[(2R)-oxolane-2-carbonyl]-2,5-dihydropyrrole-2-carboxamide?

The InChIKey is IHXIEJHKEKPHOD-HZFUHODCSA-N. The full InChI is InChI=1S/C32H33N5O5S/c1-20(38)36-16-2-5-26(36)29(39)33-24-14-10-22(11-15-24)31-35-25(19-43-31)21-8-12-23(13-9-21)34-30(40)27-6-3-17-37(27)32(41)28-7-4-18-42-28/h3,6,8-15,19,26-28H,2,4-5,7,16-18H2,1H3,(H,33,39)(H,34,40)/t26-,27-,28+/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-[(2R)-oxolane-2-carbonyl]-2,5-dihydropyrrole-2-carboxamide?

(2S)-N-[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-1,3-thiazol-4-yl]phenyl]-1-[(2R)-oxolane-2-carbonyl]-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 599.71 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(2R)-oxolane-2-carbonyl]-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 58533062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).