(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

C25H27F2N3O4S — CID 89373346

About (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 89373346) has the molecular formula C25H27F2N3O4S and a molecular weight of 503.57 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 89373346
• Molecular Formula: C25H27F2N3O4S
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.17
• IUPAC Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: C#CCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccs1
• InChI: InChI=1S/C25H27F2N3O4S/c1-2-3-11-21(31)29-19(13-17-8-5-4-6-9-17)22(32)24(34)30-16-25(26,27)14-20(30)23(33)28-15-18-10-7-12-35-18/h1,4-10,12,19-20,22,32H,3,11,13-16H2,(H,28,33)(H,29,31)/t19-,20-,22-/m0/s1
• InChIKey: NKISBOWDMOCIMO-ONTIZHBOSA-N
• XLogP: 2.10
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide (CID 89373346) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is C#CCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CC(F)(F)C[C@H]1C(=O)NCc1cccs1.

What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is NKISBOWDMOCIMO-ONTIZHBOSA-N. The full InChI is InChI=1S/C25H27F2N3O4S/c1-2-3-11-21(31)29-19(13-17-8-5-4-6-9-17)22(32)24(34)30-16-25(26,27)14-20(30)23(33)28-15-18-10-7-12-35-18/h1,4-10,12,19-20,22,32H,3,11,13-16H2,(H,28,33)(H,29,31)/t19-,20-,22-/m0/s1.

What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide?

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 2.10, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-(pent-4-ynoylamino)-4-phenylbutanoyl]-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 89373346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).