methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate

C37H43ClN3O7+ — CID 131735532

IUPACmethyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3c(OCc3ccccc3)c2C#CCCC[C@@H]2C[C@H]2OC(=O)N[C@H](C(=O)Cl)C(C)(C)C)C[NH2+]1
InChIInChI=1S/C37H42ClN3O7/c1-37(2,3)32(33(38)42)41-36(44)48-30-19-24(30)15-9-6-10-17-27-31(46-22-23-13-7-5-8-14-23)26-16-11-12-18-28(26)40-34(27)47-25-20-29(39-21-25)35(43)45-4/h5,7-8,11-14,16,18,24-25,29-30,32,39H,6,9,15,19-22H2,1-4H3,(H,41,44)/p+1/t24-,25-,29+,30-,32-/m1/s1
InChIKeyNJQCCKYGWGNKHO-DHESOHDNSA-O
MW677.22 g/mol
LogP4.89
Rot. Bonds12

About methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate

methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate (PubChem CID 131735532) has the molecular formula C37H43ClN3O7+ and a molecular weight of 677.22 g/mol. Its IUPAC name is methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate
PubChem CID131735532
Molecular FormulaC37H43ClN3O7+
Molecular Weight677.22 g/mol
Exact Mass676.28
IUPAC Namemethyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3c(OCc3ccccc3)c2C#CCCC[C@@H]2C[C@H]2OC(=O)N[C@H](C(=O)Cl)C(C)(C)C)C[NH2+]1
InChIInChI=1S/C37H42ClN3O7/c1-37(2,3)32(33(38)42)41-36(44)48-30-19-24(30)15-9-6-10-17-27-31(46-22-23-13-7-5-8-14-23)26-16-11-12-18-28(26)40-34(27)47-25-20-29(39-21-25)35(43)45-4/h5,7-8,11-14,16,18,24-25,29-30,32,39H,6,9,15,19-22H2,1-4H3,(H,41,44)/p+1/t24-,25-,29+,30-,32-/m1/s1
InChIKeyNJQCCKYGWGNKHO-DHESOHDNSA-O
XLogP4.89
TPSA129.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.22
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate with MolForge

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Related Compounds

(2S)-4-[(1R,2R)-2-[5-[2-[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl]oxy-4-methylquinolin-3-yl]pent-4-ynyl]cyclopropyl]oxy-2-(1-methylcyclohexyl)-4-oxobutanoic acid
CID 158195228
methyl (2S,4R)-4-(3-chloroquinoxalin-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
CID 87195551
(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate
CID 160831462
methyl 1-[2-[[2-[5-(6-methoxy-3-oxo-4H-quinoxalin-2-yl)pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 123518371
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]-4-(3-ethenyl-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 67304070
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-[(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopropyl]oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 78358296
(2S)-2-[[(1R,2R)-2-[5-[3-[(3R,5R)-1,5-dimethylpyrrolidin-3-yl]oxy-6-methoxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 90367690
(2S)-2-[[(1S,2S)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxyquinoxalin-2-yl]pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 134948483
(2S)-1-[(2S)-2-[[(1R,2R)-2-[5-(3,6-dimethoxyquinoxalin-2-yl)pentyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 130182117
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine
CID 127255361
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate
CID 140648092
(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 90058117

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate (CID 131735532) is methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3c(OCc3ccccc3)c2C#CCCC[C@@H]2C[C@H]2OC(=O)N[C@H](C(=O)Cl)C(C)(C)C)C[NH2+]1.
What is the InChIKey of methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate?
The InChIKey is NJQCCKYGWGNKHO-DHESOHDNSA-O. The full InChI is InChI=1S/C37H42ClN3O7/c1-37(2,3)32(33(38)42)41-36(44)48-30-19-24(30)15-9-6-10-17-27-31(46-22-23-13-7-5-8-14-23)26-16-11-12-18-28(26)40-34(27)47-25-20-29(39-21-25)35(43)45-4/h5,7-8,11-14,16,18,24-25,29-30,32,39H,6,9,15,19-22H2,1-4H3,(H,41,44)/p+1/t24-,25-,29+,30-,32-/m1/s1.
What are the key properties of methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate?
methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate has a molecular weight of 677.22 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[3-[5-[(1R,2R)-2-[[(2S)-1-chloro-3,3-dimethyl-1-oxobutan-2-yl]carbamoyloxy]cyclopropyl]pent-1-ynyl]-4-phenylmethoxyquinolin-2-yl]oxypyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 131735532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).