4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

C45H56N5O8S- — CID 90100291

IUPAC4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)N(S(=O)[O-])C1(CC)CC1
InChIInChI=1S/C45H57N5O8S/c1-7-30-27-45(30,42(54)50(59(55)56)44(8-2)19-20-44)47-40(52)37-24-32(28-49(37)41(53)34(43(3,4)5)25-39(51)48-21-13-10-14-22-48)58-38-26-35(29-15-11-9-12-16-29)46-36-23-31(57-6)17-18-33(36)38/h7,9,11-12,15-18,23,26,30,32,34,37H,1,8,10,13-14,19-22,24-25,27-28H2,2-6H3,(H,47,52)(H,55,56)/p-1/t30-,32-,34-,37+,45-/m1/s1
InChIKeyGLWGYUFJQWTIBN-DNBYPXKBSA-M
MW827.04 g/mol
LogP5.95
Rot. Bonds14

About 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline

4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (PubChem CID 90100291) has the molecular formula C45H56N5O8S- and a molecular weight of 827.04 g/mol. Its IUPAC name is 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.

Molecular Properties

Compound Name4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
PubChem CID90100291
Molecular FormulaC45H56N5O8S-
Molecular Weight827.04 g/mol
Exact Mass826.39
IUPAC Name4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)N(S(=O)[O-])C1(CC)CC1
InChIInChI=1S/C45H57N5O8S/c1-7-30-27-45(30,42(54)50(59(55)56)44(8-2)19-20-44)47-40(52)37-24-32(28-49(37)41(53)34(43(3,4)5)25-39(51)48-21-13-10-14-22-48)58-38-26-35(29-15-11-9-12-16-29)46-36-23-31(57-6)17-18-33(36)38/h7,9,11-12,15-18,23,26,30,32,34,37H,1,8,10,13-14,19-22,24-25,27-28H2,2-6H3,(H,47,52)(H,55,56)/p-1/t30-,32-,34-,37+,45-/m1/s1
InChIKeyGLWGYUFJQWTIBN-DNBYPXKBSA-M
XLogP5.95
TPSA161.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.04
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R,5S)-5-[[(1R,2S)-1-[(1-chlorocyclopropyl)-sulfinatocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100872
4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[ethyl(sulfinato)carbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90099923
4-[(3R,5S)-5-[[(1R,2S)-1-[(4-chlorophenyl)-sulfinocarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90099933
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-N-[(1R,2R)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450716
(2S,4R)-N-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450691
(2S,4R)-N-[(1R,2R)-1-(benzylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59450831
4-[(3R)-1-[(2R)-2-benzyl-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfinato)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100547
4-[(3R)-1-[(2R)-2-(cyclohexylmethyl)-4-oxo-4-piperidin-1-ylbutanoyl]-5-[[1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100300
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
1-[[(2S,4R)-1-[(2S)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24949939
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)butanoyl]-N-ethyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 68803795
4-[(3R,5S)-5-[[(2S)-1-[cyclopropyl(sulfino)carbamoyl]-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[2-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl]butanoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline
CID 90100466

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?
The IUPAC name of 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline (CID 90100291) is 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline.
What is the SMILES notation for 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?
The canonical SMILES for 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C)C(=O)N(S(=O)[O-])C1(CC)CC1.
What is the InChIKey of 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?
The InChIKey is GLWGYUFJQWTIBN-DNBYPXKBSA-M. The full InChI is InChI=1S/C45H57N5O8S/c1-7-30-27-45(30,42(54)50(59(55)56)44(8-2)19-20-44)47-40(52)37-24-32(28-49(37)41(53)34(43(3,4)5)25-39(51)48-21-13-10-14-22-48)58-38-26-35(29-15-11-9-12-16-29)46-36-23-31(57-6)17-18-33(36)38/h7,9,11-12,15-18,23,26,30,32,34,37H,1,8,10,13-14,19-22,24-25,27-28H2,2-6H3,(H,47,52)(H,55,56)/p-1/t30-,32-,34-,37+,45-/m1/s1.
What are the key properties of 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline?
4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline has a molecular weight of 827.04 g/mol, XLogP of 5.95, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5S)-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-5-[[(1R,2S)-2-ethenyl-1-[(1-ethylcyclopropyl)-sulfinatocarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxy-7-methoxy-2-phenylquinoline is sourced from PubChem (CID 90100291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).