(1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

C35H47FN4O7 — CID 143688959

About (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid

(1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (PubChem CID 143688959) has the molecular formula C35H47FN4O7 and a molecular weight of 654.78 g/mol. Its IUPAC name is (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• PubChem CID: 143688959
• Molecular Formula: C35H47FN4O7
• Molecular Weight: 654.78 g/mol
• Exact Mass: 654.34
• IUPAC Name: (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)CC1CCCCC1)C(=O)O
• InChI: InChI=1S/C35H47FN4O7/c1-5-24-17-35(24,32(44)45)38-30(42)28-16-25(47-33(46)39-18-22-12-9-13-27(36)26(22)20-39)19-40(28)31(43)23(14-21-10-7-6-8-11-21)15-29(41)37-34(2,3)4/h5,9,12-13,21,23-25,28H,1,6-8,10-11,14-20H2,2-4H3,(H,37,41)(H,38,42)(H,44,45)/t23-,24?,25-,28+,35-/m1/s1
• InChIKey: SJXXHPFYMCWHHR-VMPDZGIOSA-N
• XLogP: 4.28
• TPSA: 145.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.78
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The IUPAC name of (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid (CID 143688959) is (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)CC1CCCCC1)C(=O)O.

What is the InChIKey of (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

The InChIKey is SJXXHPFYMCWHHR-VMPDZGIOSA-N. The full InChI is InChI=1S/C35H47FN4O7/c1-5-24-17-35(24,32(44)45)38-30(42)28-16-25(47-33(46)39-18-22-12-9-13-27(36)26(22)20-39)19-40(28)31(43)23(14-21-10-7-6-8-11-21)15-29(41)37-34(2,3)4/h5,9,12-13,21,23-25,28H,1,6-8,10-11,14-20H2,2-4H3,(H,37,41)(H,38,42)(H,44,45)/t23-,24?,25-,28+,35-/m1/s1.

What are the key properties of (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid?

(1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid has a molecular weight of 654.78 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[(2S,4R)-1-[(2R)-4-(tert-butylamino)-2-(cyclohexylmethyl)-4-oxobutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 143688959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).