9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid

C42H47N5O9S — CID 67541809

IUPAC9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)N(C(=O)CCCCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C42H47N5O9S/c1-3-29-26-42(29,41(52)46-57(53,54)47(30-17-11-8-12-18-30)38(48)19-13-5-4-6-14-20-39(49)50)45-40(51)36-24-32(27-43-36)56-37-25-34(28-15-9-7-10-16-28)44-35-23-31(55-2)21-22-33(35)37/h3,7-12,15-18,21-23,25,29,32,36,43H,1,4-6,13-14,19-20,24,26-27H2,2H3,(H,45,51)(H,46,52)(H,49,50)/t29-,32-,36+,42-/m1/s1
InChIKeyCQDYFBVGTSVKMB-APSRDRBUSA-N
MW797.93 g/mol
LogP5.29
Rot. Bonds19

About 9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid

9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid (PubChem CID 67541809) has the molecular formula C42H47N5O9S and a molecular weight of 797.93 g/mol. Its IUPAC name is 9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid.

Molecular Properties

Compound Name9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
PubChem CID67541809
Molecular FormulaC42H47N5O9S
Molecular Weight797.93 g/mol
Exact Mass797.31
IUPAC Name9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)N(C(=O)CCCCCCCC(=O)O)c1ccccc1
InChIInChI=1S/C42H47N5O9S/c1-3-29-26-42(29,41(52)46-57(53,54)47(30-17-11-8-12-18-30)38(48)19-13-5-4-6-14-20-39(49)50)45-40(51)36-24-32(27-43-36)56-37-25-34(28-15-9-7-10-16-28)44-35-23-31(55-2)21-22-33(35)37/h3,7-12,15-18,21-23,25,29,32,36,43H,1,4-6,13-14,19-20,24,26-27H2,2H3,(H,45,51)(H,46,52)(H,49,50)/t29-,32-,36+,42-/m1/s1
InChIKeyCQDYFBVGTSVKMB-APSRDRBUSA-N
XLogP5.29
TPSA193.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.93
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid with MolForge

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Related Compounds

9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
CID 59493621
(4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59991069
(2S,4R)-N-[(1R,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 70318122
10-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-10-oxodecanoic acid
CID 59493581
(2S,4R)-N-[(1R)-1-acetyl-2-ethenylcyclopropyl]-4-(7-methyl-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59990395
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 58593824
(2S)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-(4-oxohex-5-enoyl)pyrrolidine-2-carboxamide
CID 159250155
3-[2-[2-[2-[[(1S,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoic acid
CID 87439268
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-[(9-methoxy-9-oxononyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate;9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]nonanoic acid
CID 162134961
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[[ethyl(methyl)sulfamoyl]carbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58736862
1-(3,3-dimethylbutanoyl)-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 90955257
cis-methyl (1R,2R)-1-[[(2S)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59963749

Frequently Asked Questions

What is the IUPAC name of 9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid?
The IUPAC name of 9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid (CID 67541809) is 9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid.
What is the SMILES notation for 9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid?
The canonical SMILES for 9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)N(C(=O)CCCCCCCC(=O)O)c1ccccc1.
What is the InChIKey of 9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid?
The InChIKey is CQDYFBVGTSVKMB-APSRDRBUSA-N. The full InChI is InChI=1S/C42H47N5O9S/c1-3-29-26-42(29,41(52)46-57(53,54)47(30-17-11-8-12-18-30)38(48)19-13-5-4-6-14-20-39(49)50)45-40(51)36-24-32(27-43-36)56-37-25-34(28-15-9-7-10-16-28)44-35-23-31(55-2)21-22-33(35)37/h3,7-12,15-18,21-23,25,29,32,36,43H,1,4-6,13-14,19-20,24,26-27H2,2H3,(H,45,51)(H,46,52)(H,49,50)/t29-,32-,36+,42-/m1/s1.
What are the key properties of 9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid?
9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid has a molecular weight of 797.93 g/mol, XLogP of 5.29, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[N-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid is sourced from PubChem (CID 67541809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).