(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

C187H250F6N20O17S — CID 158013265

IUPAC(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESC=C/C=C(\C=C1/COCO1)Cc1cc(C2CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(F)c3)CC2)n(CC)n1.CCn1nc(Cc2ccc(-c3ccccc3)cc2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(OC)c(F)c2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(SOOC)cc2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C41H51FN4O2.2C37H51FN4O4.C36H48F2N4O3.C36H49FN4O4S/c1-5-46-39(25-36(43-46)22-29-14-16-31(17-15-29)30-10-7-6-8-11-30)32-18-20-45(21-19-32)27-34-24-37(44(4)40(28(2)3)41(47)48)26-38(34)33-12-9-13-35(42)23-33;1-7-42-33(21-30(39-42)17-25-11-12-34(45-5)35(18-25)46-6)26-13-15-41(16-14-26)23-28-20-31(40(4)36(24(2)3)37(43)44)22-32(28)27-9-8-10-29(38)19-27;1-6-9-26(17-33-23-45-24-46-33)16-31-20-35(42(7-2)39-31)27-12-14-41(15-13-27)22-29-19-32(40(5)36(25(3)4)37(43)44)21-34(29)28-10-8-11-30(38)18-28;1-6-42-33(20-29(39-42)16-24-10-11-34(45-5)32(38)17-24)25-12-14-41(15-13-25)22-27-19-30(40(4)35(23(2)3)36(43)44)21-31(27)26-8-7-9-28(37)18-26;1-6-41-34(21-30(38-41)18-25-10-12-32(13-11-25)46-45-44-5)26-14-16-40(17-15-26)23-28-20-31(39(4)35(24(2)3)36(42)43)22-33(28)27-8-7-9-29(37)19-27/h6-17,23,25,28,32,34,37-38,40H,5,18-22,24,26-27H2,1-4H3,(H,47,48);8-12,18-19,21,24,26,28,31-32,36H,7,13-17,20,22-23H2,1-6H3,(H,43,44);6,8-11,17-18,20,25,27,29,32,34,36H,1,7,12-16,19,21-24H2,2-5H3,(H,43,44);7-11,17-18,20,23,25,27,30-31,35H,6,12-16,19,21-22H2,1-5H3,(H,43,44);7-13,19,21,24,26,28,31,33,35H,6,14-18,20,22-23H2,1-5H3,(H,42,43)/b;;26-9-,33-17+;;/t34-,37?,38-,40-;28-,31?,32-,36-;29-,32+,34-,36-;27-,30?,31-,35-;28-,31?,33-,35-/m11111/s1
InChIKeyFFDRHCHOGCZROI-YPFNQGJOSA-N
MW3196.23 g/mol
LogP34.45
Rot. Bonds64

About (2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (PubChem CID 158013265) has the molecular formula C187H250F6N20O17S and a molecular weight of 3196.23 g/mol. Its IUPAC name is (2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
PubChem CID158013265
Molecular FormulaC187H250F6N20O17S
Molecular Weight3196.23 g/mol
Exact Mass3193.89
IUPAC Name(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESC=C/C=C(\C=C1/COCO1)Cc1cc(C2CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(F)c3)CC2)n(CC)n1.CCn1nc(Cc2ccc(-c3ccccc3)cc2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(OC)c(F)c2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(SOOC)cc2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C41H51FN4O2.2C37H51FN4O4.C36H48F2N4O3.C36H49FN4O4S/c1-5-46-39(25-36(43-46)22-29-14-16-31(17-15-29)30-10-7-6-8-11-30)32-18-20-45(21-19-32)27-34-24-37(44(4)40(28(2)3)41(47)48)26-38(34)33-12-9-13-35(42)23-33;1-7-42-33(21-30(39-42)17-25-11-12-34(45-5)35(18-25)46-6)26-13-15-41(16-14-26)23-28-20-31(40(4)36(24(2)3)37(43)44)22-32(28)27-9-8-10-29(38)19-27;1-6-9-26(17-33-23-45-24-46-33)16-31-20-35(42(7-2)39-31)27-12-14-41(15-13-27)22-29-19-32(40(5)36(25(3)4)37(43)44)21-34(29)28-10-8-11-30(38)18-28;1-6-42-33(20-29(39-42)16-24-10-11-34(45-5)32(38)17-24)25-12-14-41(15-13-25)22-27-19-30(40(4)35(23(2)3)36(43)44)21-31(27)26-8-7-9-28(37)18-26;1-6-41-34(21-30(38-41)18-25-10-12-32(13-11-25)46-45-44-5)26-14-16-40(17-15-26)23-28-20-31(39(4)35(24(2)3)36(42)43)22-33(28)27-8-7-9-29(37)19-27/h6-17,23,25,28,32,34,37-38,40H,5,18-22,24,26-27H2,1-4H3,(H,47,48);8-12,18-19,21,24,26,28,31-32,36H,7,13-17,20,22-23H2,1-6H3,(H,43,44);6,8-11,17-18,20,25,27,29,32,34,36H,1,7,12-16,19,21-24H2,2-5H3,(H,43,44);7-11,17-18,20,23,25,27,30-31,35H,6,12-16,19,21-22H2,1-5H3,(H,43,44);7-13,19,21,24,26,28,31,33,35H,6,14-18,20,22-23H2,1-5H3,(H,42,43)/b;;26-9-,33-17+;;/t34-,37?,38-,40-;28-,31?,32-,36-;29-,32+,34-,36-;27-,30?,31-,35-;28-,31?,33-,35-/m11111/s1
InChIKeyFFDRHCHOGCZROI-YPFNQGJOSA-N
XLogP34.45
TPSA372.61 Ų
H-Bond Donors5
H-Bond Acceptors33
Rotatable Bonds64
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003196.23
LogP ≤ 534.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (CID 158013265) is (2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is C=C/C=C(\C=C1/COCO1)Cc1cc(C2CCN(C[C@H]3C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]3c3cccc(F)c3)CC2)n(CC)n1.CCn1nc(Cc2ccc(-c3ccccc3)cc2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(OC)c(F)c2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.CCn1nc(Cc2ccc(SOOC)cc2)cc1C1CCN(C[C@H]2CC(N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is FFDRHCHOGCZROI-YPFNQGJOSA-N. The full InChI is InChI=1S/C41H51FN4O2.2C37H51FN4O4.C36H48F2N4O3.C36H49FN4O4S/c1-5-46-39(25-36(43-46)22-29-14-16-31(17-15-29)30-10-7-6-8-11-30)32-18-20-45(21-19-32)27-34-24-37(44(4)40(28(2)3)41(47)48)26-38(34)33-12-9-13-35(42)23-33;1-7-42-33(21-30(39-42)17-25-11-12-34(45-5)35(18-25)46-6)26-13-15-41(16-14-26)23-28-20-31(40(4)36(24(2)3)37(43)44)22-32(28)27-9-8-10-29(38)19-27;1-6-9-26(17-33-23-45-24-46-33)16-31-20-35(42(7-2)39-31)27-12-14-41(15-13-27)22-29-19-32(40(5)36(25(3)4)37(43)44)21-34(29)28-10-8-11-30(38)18-28;1-6-42-33(20-29(39-42)16-24-10-11-34(45-5)32(38)17-24)25-12-14-41(15-13-25)22-27-19-30(40(4)35(23(2)3)36(43)44)21-31(27)26-8-7-9-28(37)18-26;1-6-41-34(21-30(38-41)18-25-10-12-32(13-11-25)46-45-44-5)26-14-16-40(17-15-26)23-28-20-31(39(4)35(24(2)3)36(42)43)22-33(28)27-8-7-9-29(37)19-27/h6-17,23,25,28,32,34,37-38,40H,5,18-22,24,26-27H2,1-4H3,(H,47,48);8-12,18-19,21,24,26,28,31-32,36H,7,13-17,20,22-23H2,1-6H3,(H,43,44);6,8-11,17-18,20,25,27,29,32,34,36H,1,7,12-16,19,21-24H2,2-5H3,(H,43,44);7-11,17-18,20,23,25,27,30-31,35H,6,12-16,19,21-22H2,1-5H3,(H,43,44);7-13,19,21,24,26,28,31,33,35H,6,14-18,20,22-23H2,1-5H3,(H,42,43)/b;;26-9-,33-17+;;/t34-,37?,38-,40-;28-,31?,32-,36-;29-,32+,34-,36-;27-,30?,31-,35-;28-,31?,33-,35-/m11111/s1.
What are the key properties of (2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
(2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 3196.23 g/mol, XLogP of 34.45, 64 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(2Z)-2-[(E)-1,3-dioxolan-4-ylidenemethyl]penta-2,4-dienyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylperoxysulfanylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-phenylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 158013265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).