(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide

C29H33F2N3O5 — CID 142194878

About (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide (PubChem CID 142194878) has the molecular formula C29H33F2N3O5 and a molecular weight of 541.60 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide
• PubChem CID: 142194878
• Molecular Formula: C29H33F2N3O5
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide
• SMILES: C=C1[C@@H](C(=O)NCC=C(C)C)N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC1(F)F
• InChI: InChI=1S/C29H33F2N3O5/c1-17(2)13-14-32-27(38)24-19(4)29(30,31)16-34(24)28(39)25(36)22(15-20-9-6-5-7-10-20)33-26(37)21-11-8-12-23(35)18(21)3/h5-13,22,24-25,35-36H,4,14-16H2,1-3H3,(H,32,38)(H,33,37)/t22-,24-,25-/m0/s1
• InChIKey: UQNLLGMBGUOWNP-HVCNVCAESA-N
• XLogP: 2.89
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide?

The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide (CID 142194878) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide is C=C1[C@@H](C(=O)NCC=C(C)C)N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CC1(F)F.

What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide?

The InChIKey is UQNLLGMBGUOWNP-HVCNVCAESA-N. The full InChI is InChI=1S/C29H33F2N3O5/c1-17(2)13-14-32-27(38)24-19(4)29(30,31)16-34(24)28(39)25(36)22(15-20-9-6-5-7-10-20)33-26(37)21-11-8-12-23(35)18(21)3/h5-13,22,24-25,35-36H,4,14-16H2,1-3H3,(H,32,38)(H,33,37)/t22-,24-,25-/m0/s1.

What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide?

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 2.89, 9 rotatable bonds, 4 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-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(3-methylbut-2-enyl)-3-methylidenepyrrolidine-2-carboxamide is sourced from PubChem (CID 142194878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).