benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid

C30H44N3O6P — CID 89298473

About benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid

benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid (PubChem CID 89298473) has the molecular formula C30H44N3O6P and a molecular weight of 573.67 g/mol. Its IUPAC name is benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid.

Molecular Properties

• Compound Name: benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid
• PubChem CID: 89298473
• Molecular Formula: C30H44N3O6P
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.30
• IUPAC Name: benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(C)C(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccccc1
• InChI: InChI=1S/C30H44N3O6P/c1-6-22-19-30(22,40(37,38)20-21-13-8-7-9-14-21)31-26(34)24-17-12-18-33(24)27(35)25(29(2,3)4)32(5)28(36)39-23-15-10-11-16-23/h6-9,13-14,22-25H,1,10-12,15-20H2,2-5H3,(H,31,34)(H,37,38)/t22-,24+,25-,30+/m1/s1
• InChIKey: WLAZEVAGPDTFDL-RFFSZZMTSA-N
• XLogP: 4.89
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid?

The IUPAC name of benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid (CID 89298473) is benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid.

What is the SMILES notation for benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid?

The canonical SMILES for benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N(C)C(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccccc1.

What is the InChIKey of benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid?

The InChIKey is WLAZEVAGPDTFDL-RFFSZZMTSA-N. The full InChI is InChI=1S/C30H44N3O6P/c1-6-22-19-30(22,40(37,38)20-21-13-8-7-9-14-21)31-26(34)24-17-12-18-33(24)27(35)25(29(2,3)4)32(5)28(36)39-23-15-10-11-16-23/h6-9,13-14,22-25H,1,10-12,15-20H2,2-5H3,(H,31,34)(H,37,38)/t22-,24+,25-,30+/m1/s1.

What are the key properties of benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid?

benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid has a molecular weight of 573.67 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(1S,2S)-1-[[(2S)-1-[(2S)-2-[cyclopentyloxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphinic acid is sourced from PubChem (CID 89298473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).