trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C33H38N4O6 — CID 86575746

About trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 86575746) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 86575746
• Molecular Formula: C33H38N4O6
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.28
• IUPAC Name: trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(CO)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H38N4O6/c1-5-21-16-33(21,31(41)42)36-29(39)26-14-22(17-37(26)30(40)28(34)32(2,3)4)43-27-15-24(20-9-7-6-8-10-20)35-25-13-19(18-38)11-12-23(25)27/h5-13,15,21-22,26,28,38H,1,14,16-18,34H2,2-4H3,(H,36,39)(H,41,42)/t21-,22-,26+,28-,33-/m1/s1
• InChIKey: ASNSCOHCBQSPEB-CNWCENRYSA-N
• XLogP: 3.26
• TPSA: 155.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
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 trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 86575746) is trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(CO)ccc23)CN1C(=O)[C@@H](N)C(C)(C)C)C(=O)O.

What is the InChIKey of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is ASNSCOHCBQSPEB-CNWCENRYSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-5-21-16-33(21,31(41)42)36-29(39)26-14-22(17-37(26)30(40)28(34)32(2,3)4)43-27-15-24(20-9-7-6-8-10-20)35-25-13-19(18-38)11-12-23(25)27/h5-13,15,21-22,26,28,38H,1,14,16-18,34H2,2-4H3,(H,36,39)(H,41,42)/t21-,22-,26+,28-,33-/m1/s1.

What are the key properties of trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 586.69 g/mol, XLogP of 3.26, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 86575746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).