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

C95H116N10O20S2 — CID 162134961

IUPACtert-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCCCC(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCCCC(=O)OC
InChIInChI=1S/C48H59N5O10S.C47H57N5O10S/c1-7-33-30-48(33,45(56)52-64(58,59)42-22-17-16-21-37(42)49-26-18-11-9-8-10-15-23-43(54)61-6)51-44(55)40-28-35(31-53(40)46(57)63-47(2,3)4)62-41-29-38(32-19-13-12-14-20-32)50-39-27-34(60-5)24-25-36(39)41;1-6-32-29-47(32,44(56)51-63(58,59)41-21-16-15-20-36(41)48-25-17-10-8-7-9-14-22-42(53)54)50-43(55)39-27-34(30-52(39)45(57)62-46(2,3)4)61-40-28-37(31-18-12-11-13-19-31)49-38-26-33(60-5)23-24-35(38)40/h7,12-14,16-17,19-22,24-25,27,29,33,35,40,49H,1,8-11,15,18,23,26,28,30-31H2,2-6H3,(H,51,55)(H,52,56);6,11-13,15-16,18-21,23-24,26,28,32,34,39,48H,1,7-10,14,17,22,25,27,29-30H2,2-5H3,(H,50,55)(H,51,56)(H,53,54)/t33-,35-,40+,48-;32-,34-,39+,47-/m11/s1
InChIKeyZJDPNUYBKPADTB-NOGHVLOYSA-N
MW1782.16 g/mol
LogP15.01
Rot. Bonds40

About 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

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 (PubChem CID 162134961) has the molecular formula C95H116N10O20S2 and a molecular weight of 1782.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID162134961
Molecular FormulaC95H116N10O20S2
Molecular Weight1782.16 g/mol
Exact Mass1780.78
IUPAC Nametert-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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCCCC(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCCCC(=O)OC
InChIInChI=1S/C48H59N5O10S.C47H57N5O10S/c1-7-33-30-48(33,45(56)52-64(58,59)42-22-17-16-21-37(42)49-26-18-11-9-8-10-15-23-43(54)61-6)51-44(55)40-28-35(31-53(40)46(57)63-47(2,3)4)62-41-29-38(32-19-13-12-14-20-32)50-39-27-34(60-5)24-25-36(39)41;1-6-32-29-47(32,44(56)51-63(58,59)41-21-16-15-20-36(41)48-25-17-10-8-7-9-14-22-42(53)54)50-43(55)39-27-34(30-52(39)45(57)62-46(2,3)4)61-40-28-37(31-18-12-11-13-19-31)49-38-26-33(60-5)23-24-35(38)40/h7,12-14,16-17,19-22,24-25,27,29,33,35,40,49H,1,8-11,15,18,23,26,28,30-31H2,2-6H3,(H,51,55)(H,52,56);6,11-13,15-16,18-21,23-24,26,28,32,34,39,48H,1,7-10,14,17,22,25,27,29-30H2,2-5H3,(H,50,55)(H,51,56)(H,53,54)/t33-,35-,40+,48-;32-,34-,39+,47-/m11/s1
InChIKeyZJDPNUYBKPADTB-NOGHVLOYSA-N
XLogP15.01
TPSA394.12 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001782.16
LogP ≤ 515.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl (2S,4R)-2-[[2-ethenyl-1-[[2-[(9-methoxy-9-oxononanoyl)amino]phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 87439694
(1R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 59412431
4-[4-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]butyl-methylamino]butanoic acid
CID 59493873
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
(2S,4R)-2-[[(1R,2S)-1-[[2-(9-carboxynonanoylamino)phenyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylic acid
CID 152761777
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[2-(trifluoromethyl)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 5280076
tert-butyl N-[1-[2-[[2-ethenyl-1-[(4-phenylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20769349
tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carbonyl]cyclohexyl]carbamate
CID 159670013
tert-butyl N-[1-[2-[[1-[(2-cyanophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20769302
tert-butyl (2S,4S)-2-[[(1R,2S)-1-carbamoyl-2-[(Z)-7-(2-sulfanylanilino)hept-1-enyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 143643300
tert-butyl 2-[[1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-pyridin-2-ylquinolin-4-yl)oxypyrrolidine-1-carboxylate
CID 69267136
1-(3,3-dimethylbutanoyl)-N-[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 90955257

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCCCC(=O)O.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NCCCCCCCCC(=O)OC.
What is the InChIKey of 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?
The InChIKey is ZJDPNUYBKPADTB-NOGHVLOYSA-N. The full InChI is InChI=1S/C48H59N5O10S.C47H57N5O10S/c1-7-33-30-48(33,45(56)52-64(58,59)42-22-17-16-21-37(42)49-26-18-11-9-8-10-15-23-43(54)61-6)51-44(55)40-28-35(31-53(40)46(57)63-47(2,3)4)62-41-29-38(32-19-13-12-14-20-32)50-39-27-34(60-5)24-25-36(39)41;1-6-32-29-47(32,44(56)51-63(58,59)41-21-16-15-20-36(41)48-25-17-10-8-7-9-14-22-42(53)54)50-43(55)39-27-34(30-52(39)45(57)62-46(2,3)4)61-40-28-37(31-18-12-11-13-19-31)49-38-26-33(60-5)23-24-35(38)40/h7,12-14,16-17,19-22,24-25,27,29,33,35,40,49H,1,8-11,15,18,23,26,28,30-31H2,2-6H3,(H,51,55)(H,52,56);6,11-13,15-16,18-21,23-24,26,28,32,34,39,48H,1,7-10,14,17,22,25,27,29-30H2,2-5H3,(H,50,55)(H,51,56)(H,53,54)/t33-,35-,40+,48-;32-,34-,39+,47-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 1782.16 g/mol, XLogP of 15.01, 40 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162134961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).