cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

C47H55N2O8P — CID 58212547

IUPACcyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)P(C)(=O)Oc1ccccc1
InChIInChI=1S/C47H55N2O8P/c1-7-32-28-47(32,58(6,53)57-34-20-12-9-13-21-34)29-42(50)41-25-36(30-49(41)45(52)38(46(2,3)4)26-44(51)56-33-18-14-15-19-33)55-43-27-39(31-16-10-8-11-17-31)48-40-24-35(54-5)22-23-37(40)43/h7-13,16-17,20-24,27,32-33,36,38,41H,1,14-15,18-19,25-26,28-30H2,2-6H3/t32-,36-,38-,41+,47-,58?/m1/s1
InChIKeyYPONDMGUBIXHBK-SOAAXPILSA-N
MW806.94 g/mol
LogP9.69
Rot. Bonds15

About cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate

cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (PubChem CID 58212547) has the molecular formula C47H55N2O8P and a molecular weight of 806.94 g/mol. Its IUPAC name is cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namecyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
PubChem CID58212547
Molecular FormulaC47H55N2O8P
Molecular Weight806.94 g/mol
Exact Mass806.37
IUPAC Namecyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)P(C)(=O)Oc1ccccc1
InChIInChI=1S/C47H55N2O8P/c1-7-32-28-47(32,58(6,53)57-34-20-12-9-13-21-34)29-42(50)41-25-36(30-49(41)45(52)38(46(2,3)4)26-44(51)56-33-18-14-15-19-33)55-43-27-39(31-16-10-8-11-17-31)48-40-24-35(54-5)22-23-37(40)43/h7-13,16-17,20-24,27,32-33,36,38,41H,1,14-15,18-19,25-26,28-30H2,2-6H3/t32-,36-,38-,41+,47-,58?/m1/s1
InChIKeyYPONDMGUBIXHBK-SOAAXPILSA-N
XLogP9.69
TPSA121.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.94
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate with MolForge

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Related Compounds

[1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-phenoxyphosphinic acid
CID 58212538
benzyl-[(1R,2S)-1-[2-[(2S,4R)-4-(2-chloro-7-methoxyquinolin-4-yl)oxy-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]phosphinic acid
CID 58214957
[(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-(2-phenylethyl)phosphinic acid
CID 58212647
(2-bromophenyl)methyl-[(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]phosphinic acid
CID 58212712
[(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid
CID 58214975
[(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(2-methyl-1,3-thiazol-4-yl)methyl]phosphinic acid
CID 58212574
[(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[2-(2-fluorophenyl)ethyl]phosphinic acid
CID 58212740
[(1R,2S)-1-[2-[(2S,4R)-1-[(2S)-2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[[5-(trifluoromethyl)furan-2-yl]methyl]phosphinic acid
CID 58212608
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-1-[benzyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphoryl]-2-ethenylcyclopropyl]acetyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58212485
trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S,4R)-1-[(2S)-2-[2-(3-fluoropiperidin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
CID 161047901
1-[[(2S,4R)-1-[2-[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 123749401
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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The IUPAC name of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate (CID 58212547) is cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate.
What is the SMILES notation for cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The canonical SMILES for cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)P(C)(=O)Oc1ccccc1.
What is the InChIKey of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
The InChIKey is YPONDMGUBIXHBK-SOAAXPILSA-N. The full InChI is InChI=1S/C47H55N2O8P/c1-7-32-28-47(32,58(6,53)57-34-20-12-9-13-21-34)29-42(50)41-25-36(30-49(41)45(52)38(46(2,3)4)26-44(51)56-33-18-14-15-19-33)55-43-27-39(31-16-10-8-11-17-31)48-40-24-35(54-5)22-23-37(40)43/h7-13,16-17,20-24,27,32-33,36,38,41H,1,14-15,18-19,25-26,28-30H2,2-6H3/t32-,36-,38-,41+,47-,58?/m1/s1.
What are the key properties of cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate?
cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate has a molecular weight of 806.94 g/mol, XLogP of 9.69, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (3S)-3-[(2S,4R)-2-[2-[(1R,2S)-2-ethenyl-1-[methyl(phenoxy)phosphoryl]cyclopropyl]acetyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]-4,4-dimethylpentanoate is sourced from PubChem (CID 58212547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).