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

C41H50ClN2O8P — CID 58214957

IUPACbenzyl-[(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
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(Cl)nc3cc(OC)ccc23)CN1C(=O)C(CC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccccc1
InChIInChI=1S/C41H50ClN2O8P/c1-6-27-22-41(27,53(48,49)25-26-12-8-7-9-13-26)23-35(45)34-19-30(51-36-21-37(42)43-33-18-29(50-5)16-17-31(33)36)24-44(34)39(47)32(40(2,3)4)20-38(46)52-28-14-10-11-15-28/h6-9,12-13,16-18,21,27-28,30,32,34H,1,10-11,14-15,19-20,22-25H2,2-5H3,(H,48,49)/t27-,30-,32?,34+,41-/m1/s1
InChIKeyYMNVHSLBGCDKFI-MMWGTNGJSA-N
MW765.28 g/mol
LogP8.16
Rot. Bonds14

About 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

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 (PubChem CID 58214957) has the molecular formula C41H50ClN2O8P and a molecular weight of 765.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl-[(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
PubChem CID58214957
Molecular FormulaC41H50ClN2O8P
Molecular Weight765.28 g/mol
Exact Mass764.30
IUPAC Namebenzyl-[(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
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(Cl)nc3cc(OC)ccc23)CN1C(=O)C(CC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccccc1
InChIInChI=1S/C41H50ClN2O8P/c1-6-27-22-41(27,53(48,49)25-26-12-8-7-9-13-26)23-35(45)34-19-30(51-36-21-37(42)43-33-18-29(50-5)16-17-31(33)36)24-44(34)39(47)32(40(2,3)4)20-38(46)52-28-14-10-11-15-28/h6-9,12-13,16-18,21,27-28,30,32,34H,1,10-11,14-15,19-20,22-25H2,2-5H3,(H,48,49)/t27-,30-,32?,34+,41-/m1/s1
InChIKeyYMNVHSLBGCDKFI-MMWGTNGJSA-N
XLogP8.16
TPSA132.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.28
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
[(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-[(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-[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
[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
[(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
[(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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(Cl)nc3cc(OC)ccc23)CN1C(=O)C(CC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is YMNVHSLBGCDKFI-MMWGTNGJSA-N. The full InChI is InChI=1S/C41H50ClN2O8P/c1-6-27-22-41(27,53(48,49)25-26-12-8-7-9-13-26)23-35(45)34-19-30(51-36-21-37(42)43-33-18-29(50-5)16-17-31(33)36)24-44(34)39(47)32(40(2,3)4)20-38(46)52-28-14-10-11-15-28/h6-9,12-13,16-18,21,27-28,30,32,34H,1,10-11,14-15,19-20,22-25H2,2-5H3,(H,48,49)/t27-,30-,32?,34+,41-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 765.28 g/mol, XLogP of 8.16, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58214957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).