(2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane

C160H222Cl2F5N15O14 — CID 159461714

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane
SMILESC.C.C.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(C)(O)c3ccc(F)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC3(c4ccc(F)cc4)OCCO3)CC2)c1.Cc1cnc(CCCC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)c(Cl)n1.Cc1ncc(CCCC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)nc1Cl.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCCc3cccc[n+]3[O-])CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C34H45FN2O4.C33H45FN2O3.2C30H40ClFN4O2.C30H40FN3O3.3CH4/c1-24-3-2-4-27(19-24)31-23-37(32(33(38)39)20-26-5-6-26)22-28(31)21-36-15-12-25(13-16-36)11-14-34(40-17-18-41-34)29-7-9-30(35)10-8-29;1-23-4-3-5-26(18-23)30-22-36(31(32(37)38)19-25-6-7-25)21-27(30)20-35-16-13-24(14-17-35)12-15-33(2,39)28-8-10-29(34)11-9-28;1-20-29(31)34-26(16-33-20)7-2-4-21-10-12-35(13-11-21)17-24-18-36(28(30(37)38)14-22-8-9-22)19-27(24)23-5-3-6-25(32)15-23;1-20-16-33-27(29(31)34-20)7-2-4-21-10-12-35(13-11-21)17-24-18-36(28(30(37)38)14-22-8-9-22)19-26(24)23-5-3-6-25(32)15-23;31-26-7-4-6-24(18-26)28-21-33(29(30(35)36)17-23-10-11-23)20-25(28)19-32-15-12-22(13-16-32)5-3-9-27-8-1-2-14-34(27)37;;;/h2-4,7-10,19,25-26,28,31-32H,5-6,11-18,20-23H2,1H3,(H,38,39);3-5,8-11,18,24-25,27,30-31,39H,6-7,12-17,19-22H2,1-2H3,(H,37,38);3,5-6,15-16,21-22,24,27-28H,2,4,7-14,17-19H2,1H3,(H,37,38);3,5-6,15-16,21-22,24,26,28H,2,4,7-14,17-19H2,1H3,(H,37,38);1-2,4,6-8,14,18,22-23,25,28-29H,3,5,9-13,15-17,19-21H2,(H,35,36);3*1H4/t28-,31+,32+;27-,30+,31+,33?;24-,27+,28+;24-,26+,28+;25-,28+,29+;;;/m00000.../s1
InChIKeyLURCIFMXHCEFFM-SBGXCPKASA-N
MW2745.52 g/mol
LogP29.13
Rot. Bonds55

About (2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane

(2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane (PubChem CID 159461714) has the molecular formula C160H222Cl2F5N15O14 and a molecular weight of 2745.52 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane
PubChem CID159461714
Molecular FormulaC160H222Cl2F5N15O14
Molecular Weight2745.52 g/mol
Exact Mass2742.64
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane
SMILESC.C.C.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(C)(O)c3ccc(F)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC3(c4ccc(F)cc4)OCCO3)CC2)c1.Cc1cnc(CCCC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)c(Cl)n1.Cc1ncc(CCCC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)nc1Cl.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCCc3cccc[n+]3[O-])CC2)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C34H45FN2O4.C33H45FN2O3.2C30H40ClFN4O2.C30H40FN3O3.3CH4/c1-24-3-2-4-27(19-24)31-23-37(32(33(38)39)20-26-5-6-26)22-28(31)21-36-15-12-25(13-16-36)11-14-34(40-17-18-41-34)29-7-9-30(35)10-8-29;1-23-4-3-5-26(18-23)30-22-36(31(32(37)38)19-25-6-7-25)21-27(30)20-35-16-13-24(14-17-35)12-15-33(2,39)28-8-10-29(34)11-9-28;1-20-29(31)34-26(16-33-20)7-2-4-21-10-12-35(13-11-21)17-24-18-36(28(30(37)38)14-22-8-9-22)19-27(24)23-5-3-6-25(32)15-23;1-20-16-33-27(29(31)34-20)7-2-4-21-10-12-35(13-11-21)17-24-18-36(28(30(37)38)14-22-8-9-22)19-26(24)23-5-3-6-25(32)15-23;31-26-7-4-6-24(18-26)28-21-33(29(30(35)36)17-23-10-11-23)20-25(28)19-32-15-12-22(13-16-32)5-3-9-27-8-1-2-14-34(27)37;;;/h2-4,7-10,19,25-26,28,31-32H,5-6,11-18,20-23H2,1H3,(H,38,39);3-5,8-11,18,24-25,27,30-31,39H,6-7,12-17,19-22H2,1-2H3,(H,37,38);3,5-6,15-16,21-22,24,27-28H,2,4,7-14,17-19H2,1H3,(H,37,38);3,5-6,15-16,21-22,24,26,28H,2,4,7-14,17-19H2,1H3,(H,37,38);1-2,4,6-8,14,18,22-23,25,28-29H,3,5,9-13,15-17,19-21H2,(H,35,36);3*1H4/t28-,31+,32+;27-,30+,31+,33?;24-,27+,28+;24-,26+,28+;25-,28+,29+;;;/m00000.../s1
InChIKeyLURCIFMXHCEFFM-SBGXCPKASA-N
XLogP29.13
TPSA336.09 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds55
Heavy Atoms196
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002745.52
LogP ≤ 529.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-cyclobutyl-2-[(3R,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3R,4S)-3-[[4-[3,3-difluoro-3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3R,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 91137970
(2R)-3-cyclobutyl-2-[(3R,4S)-3-[[4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3R,4S)-3-[[4-[3,3-difluoro-3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-(5-fluoro-2-pyridinyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3R,4S)-3-[[4-[3,3-difluoro-3-[5-(trifluoromethyl)-2-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxypropyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;methane
CID 160528960
(2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 160386074

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane (CID 159461714) is (2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane is C.C.C.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(C)(O)c3ccc(F)cc3)CC2)c1.Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC3(c4ccc(F)cc4)OCCO3)CC2)c1.Cc1cnc(CCCC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)c(Cl)n1.Cc1ncc(CCCC2CCN(C[C@H]3CN([C@H](CC4CC4)C(=O)O)C[C@@H]3c3cccc(F)c3)CC2)nc1Cl.O=C(O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCCc3cccc[n+]3[O-])CC2)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane?
The InChIKey is LURCIFMXHCEFFM-SBGXCPKASA-N. The full InChI is InChI=1S/C34H45FN2O4.C33H45FN2O3.2C30H40ClFN4O2.C30H40FN3O3.3CH4/c1-24-3-2-4-27(19-24)31-23-37(32(33(38)39)20-26-5-6-26)22-28(31)21-36-15-12-25(13-16-36)11-14-34(40-17-18-41-34)29-7-9-30(35)10-8-29;1-23-4-3-5-26(18-23)30-22-36(31(32(37)38)19-25-6-7-25)21-27(30)20-35-16-13-24(14-17-35)12-15-33(2,39)28-8-10-29(34)11-9-28;1-20-29(31)34-26(16-33-20)7-2-4-21-10-12-35(13-11-21)17-24-18-36(28(30(37)38)14-22-8-9-22)19-27(24)23-5-3-6-25(32)15-23;1-20-16-33-27(29(31)34-20)7-2-4-21-10-12-35(13-11-21)17-24-18-36(28(30(37)38)14-22-8-9-22)19-26(24)23-5-3-6-25(32)15-23;31-26-7-4-6-24(18-26)28-21-33(29(30(35)36)17-23-10-11-23)20-25(28)19-32-15-12-22(13-16-32)5-3-9-27-8-1-2-14-34(27)37;;;/h2-4,7-10,19,25-26,28,31-32H,5-6,11-18,20-23H2,1H3,(H,38,39);3-5,8-11,18,24-25,27,30-31,39H,6-7,12-17,19-22H2,1-2H3,(H,37,38);3,5-6,15-16,21-22,24,27-28H,2,4,7-14,17-19H2,1H3,(H,37,38);3,5-6,15-16,21-22,24,26,28H,2,4,7-14,17-19H2,1H3,(H,37,38);1-2,4,6-8,14,18,22-23,25,28-29H,3,5,9-13,15-17,19-21H2,(H,35,36);3*1H4/t28-,31+,32+;27-,30+,31+,33?;24-,27+,28+;24-,26+,28+;25-,28+,29+;;;/m00000.../s1.
What are the key properties of (2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane?
(2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane has a molecular weight of 2745.52 g/mol, XLogP of 29.13, 55 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-(3-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-2-[(3S,4S)-3-[[4-[3-(6-chloro-5-methylpyrazin-2-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclopropylpropanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[2-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]ethyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)-3-hydroxybutyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid;(2R)-3-cyclopropyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(1-oxidopyridin-1-ium-2-yl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid;methane is sourced from PubChem (CID 159461714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).