[(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

C46H56F3N4O9PS — CID 58212608

IUPAC[(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
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C46H56F3N4O9PS/c1-8-27-21-45(27,63(57,58)24-30-14-16-40(61-30)46(47,48)49)22-38(54)37-18-31(23-53(37)42(56)33(44(4,5)6)19-41(55)62-28-11-9-10-12-28)60-39-20-35(36-25-64-43(52-36)50-26(2)3)51-34-17-29(59-7)13-15-32(34)39/h8,13-17,20,25-28,31,33,37H,1,9-12,18-19,21-24H2,2-7H3,(H,50,52)(H,57,58)/t27-,31-,33-,37+,45-/m1/s1
InChIKeyLWTHSXHPPORZCL-CYHUYFRKSA-N
MW929.01 g/mol
LogP10.06
Rot. Bonds17

About [(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

[(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 (PubChem CID 58212608) has the molecular formula C46H56F3N4O9PS and a molecular weight of 929.01 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58212608
Molecular FormulaC46H56F3N4O9PS
Molecular Weight929.01 g/mol
Exact Mass928.35
IUPAC Name[(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
SMILESC=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C46H56F3N4O9PS/c1-8-27-21-45(27,63(57,58)24-30-14-16-40(61-30)46(47,48)49)22-38(54)37-18-31(23-53(37)42(56)33(44(4,5)6)19-41(55)62-28-11-9-10-12-28)60-39-20-35(36-25-64-43(52-36)50-26(2)3)51-34-17-29(59-7)13-15-32(34)39/h8,13-17,20,25-28,31,33,37H,1,9-12,18-19,21-24H2,2-7H3,(H,50,52)(H,57,58)/t27-,31-,33-,37+,45-/m1/s1
InChIKeyLWTHSXHPPORZCL-CYHUYFRKSA-N
XLogP10.06
TPSA170.39 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.01
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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-[(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
[(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
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
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
[(1S,2S)-1-[[(2S,4R)-1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 89107906
[(1S,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]-methylphosphinic acid
CID 11721939
[(1S,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropyl]phosphonic acid
CID 58655226

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of [(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?
The InChIKey is LWTHSXHPPORZCL-CYHUYFRKSA-N. The full InChI is InChI=1S/C46H56F3N4O9PS/c1-8-27-21-45(27,63(57,58)24-30-14-16-40(61-30)46(47,48)49)22-38(54)37-18-31(23-53(37)42(56)33(44(4,5)6)19-41(55)62-28-11-9-10-12-28)60-39-20-35(36-25-64-43(52-36)50-26(2)3)51-34-17-29(59-7)13-15-32(34)39/h8,13-17,20,25-28,31,33,37H,1,9-12,18-19,21-24H2,2-7H3,(H,50,52)(H,57,58)/t27-,31-,33-,37+,45-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 929.01 g/mol, XLogP of 10.06, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58212608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).