cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C37H47N3O9S — CID 158613208

IUPACcyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1
InChIInChI=1S/C37H47N3O9S/c1-5-24-20-37(24,35(44)39-50(45,46)49-26-15-16-26)21-31(41)30-18-27(47-32-17-14-23-10-6-9-13-29(23)38-32)22-40(30)34(43)28(36(2,3)4)19-33(42)48-25-11-7-8-12-25/h5-6,9-10,13-14,17,24-28,30H,1,7-8,11-12,15-16,18-22H2,2-4H3,(H,39,44)/t24-,27-,28-,30+,37-/m1/s1
InChIKeyVHSDWGUHZNLWFG-PBJRSEAYSA-N
MW709.86 g/mol
LogP4.81
Rot. Bonds14

About cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 158613208) has the molecular formula C37H47N3O9S and a molecular weight of 709.86 g/mol. Its IUPAC name is cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namecyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID158613208
Molecular FormulaC37H47N3O9S
Molecular Weight709.86 g/mol
Exact Mass709.30
IUPAC Namecyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1
InChIInChI=1S/C37H47N3O9S/c1-5-24-20-37(24,35(44)39-50(45,46)49-26-15-16-26)21-31(41)30-18-27(47-32-17-14-23-10-6-9-13-29(23)38-32)22-40(30)34(43)28(36(2,3)4)19-33(42)48-25-11-7-8-12-25/h5-6,9-10,13-14,17,24-28,30H,1,7-8,11-12,15-16,18-22H2,2-4H3,(H,39,44)/t24-,27-,28-,30+,37-/m1/s1
InChIKeyVHSDWGUHZNLWFG-PBJRSEAYSA-N
XLogP4.81
TPSA158.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.86
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(6-methoxynaphthalen-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 161343782
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate;cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2R)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethylcyclopropyl]acetyl]-4-(7-methoxy-8-methylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 161181871
cyclopentyl (3S)-3-[(5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-3-[4-(2-fluorophenyl)phenyl]imidazolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58290070
methyl (3S)-3-[(2S,4R)-2-[2-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558602
tert-butyl (3S)-3-[(2S,4R)-2-[[(1R,2S)-1-(2-cyclopropylsulfonylacetyl)-2-ethenylcyclopropyl]carbamoyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558947
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-(2,2,2-trifluoroethoxysulfonylcarbamoyl)cyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 159510035
trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 158310725
trans-methyl (1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[5-(trifluoromethyl)isoquinolin-1-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylate
CID 160561339
trans-(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxylic acid
CID 158960022
tert-butyl (3S)-3-[(4R)-2-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-(4-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158011801
1-[[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-quinolin-2-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 68618495
[(3R,5S)-5-[2-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl] N-(4-phenylphenyl)carbamate
CID 162218463

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 158613208) is cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2ccc3ccccc3n2)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)C(=O)NS(=O)(=O)OC1CC1.
What is the InChIKey of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is VHSDWGUHZNLWFG-PBJRSEAYSA-N. The full InChI is InChI=1S/C37H47N3O9S/c1-5-24-20-37(24,35(44)39-50(45,46)49-26-15-16-26)21-31(41)30-18-27(47-32-17-14-23-10-6-9-13-29(23)38-32)22-40(30)34(43)28(36(2,3)4)19-33(42)48-25-11-7-8-12-25/h5-6,9-10,13-14,17,24-28,30H,1,7-8,11-12,15-16,18-22H2,2-4H3,(H,39,44)/t24-,27-,28-,30+,37-/m1/s1.
What are the key properties of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 709.86 g/mol, XLogP of 4.81, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-(cyclopropyloxysulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]-4-quinolin-2-yloxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 158613208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).