(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide

C26H28FN3O5 — CID 11627140

About (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide

(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide (PubChem CID 11627140) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide
• PubChem CID: 11627140
• Molecular Formula: C26H28FN3O5
• Molecular Weight: 481.52 g/mol
• Exact Mass: 481.20
• IUPAC Name: (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide
• SMILES: C#CCNC(=O)[C@H]1C[C@H](F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C26H28FN3O5/c1-3-12-28-25(34)21-14-18(27)15-30(21)26(35)23(32)20(13-17-8-5-4-6-9-17)29-24(33)19-10-7-11-22(31)16(19)2/h1,4-11,18,20-21,23,31-32H,12-15H2,2H3,(H,28,34)(H,29,33)/t18-,20-,21+,23-/m0/s1
• InChIKey: HHTPMLRBDFUMFC-DXKRWKNPSA-N
• XLogP: 1.09
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.52
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
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 (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide?

The IUPAC name of (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide (CID 11627140) is (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide is C#CCNC(=O)[C@H]1C[C@H](F)CN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C.

What is the InChIKey of (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide?

The InChIKey is HHTPMLRBDFUMFC-DXKRWKNPSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-3-12-28-25(34)21-14-18(27)15-30(21)26(35)23(32)20(13-17-8-5-4-6-9-17)29-24(33)19-10-7-11-22(31)16(19)2/h1,4-11,18,20-21,23,31-32H,12-15H2,2H3,(H,28,34)(H,29,33)/t18-,20-,21+,23-/m0/s1.

What are the key properties of (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide?

(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide has a molecular weight of 481.52 g/mol, XLogP of 1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11627140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).