(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid

C112H155F3N12O9 — CID 158314614

IUPAC(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid
SMILESCCN([C@H]1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1)[C@@H](C(=O)O)C(C)C.CCN([C@H]1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1)[C@@H](C(=O)O)C(C)C.CCOc1ccc(Cc2cc(C3CCN(C[C@H]4C[C@H](N(CC)[C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIInChI=1S/C38H53FN4O4.C38H53FN4O3.C36H49FN4O2/c1-7-42(37(25(3)4)38(44)45)32-21-29(33(23-32)28-10-9-11-30(39)20-28)24-41-16-14-27(15-17-41)34-22-31(40-43(34)8-2)18-26-12-13-35(46-5)36(19-26)47-6;1-6-42(37(26(4)5)38(44)45)33-22-30(35(24-33)29-10-9-11-31(39)21-29)25-41-18-16-28(17-19-41)36-23-32(40-43(36)7-2)20-27-12-14-34(15-13-27)46-8-3;1-5-40(35(25(3)4)36(42)43)32-21-29(33(23-32)28-13-10-14-30(37)20-28)24-39-17-15-27(16-18-39)34-22-31(38-41(34)6-2)19-26-11-8-7-9-12-26/h9-13,19-20,22,25,27,29,32-33,37H,7-8,14-18,21,23-24H2,1-6H3,(H,44,45);9-15,21,23,26,28,30,33,35,37H,6-8,16-20,22,24-25H2,1-5H3,(H,44,45);7-14,20,22,25,27,29,32-33,35H,5-6,15-19,21,23-24H2,1-4H3,(H,42,43)/t29-,32+,33-,37-;30-,33+,35-,37-;29-,32+,33-,35-/m111/s1
InChIKeyGOCLNOXDIVPQSI-JAXWBVHGSA-N
MW1870.54 g/mol
LogP20.83
Rot. Bonds40

About (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid

(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid (PubChem CID 158314614) has the molecular formula C112H155F3N12O9 and a molecular weight of 1870.54 g/mol. Its IUPAC name is (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid
PubChem CID158314614
Molecular FormulaC112H155F3N12O9
Molecular Weight1870.54 g/mol
Exact Mass1869.20
IUPAC Name(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid
SMILESCCN([C@H]1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1)[C@@H](C(=O)O)C(C)C.CCN([C@H]1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1)[C@@H](C(=O)O)C(C)C.CCOc1ccc(Cc2cc(C3CCN(C[C@H]4C[C@H](N(CC)[C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIInChI=1S/C38H53FN4O4.C38H53FN4O3.C36H49FN4O2/c1-7-42(37(25(3)4)38(44)45)32-21-29(33(23-32)28-10-9-11-30(39)20-28)24-41-16-14-27(15-17-41)34-22-31(40-43(34)8-2)18-26-12-13-35(46-5)36(19-26)47-6;1-6-42(37(26(4)5)38(44)45)33-22-30(35(24-33)29-10-9-11-31(39)21-29)25-41-18-16-28(17-19-41)36-23-32(40-43(36)7-2)20-27-12-14-34(15-13-27)46-8-3;1-5-40(35(25(3)4)36(42)43)32-21-29(33(23-32)28-13-10-14-30(37)20-28)24-39-17-15-27(16-18-39)34-22-31(38-41(34)6-2)19-26-11-8-7-9-12-26/h9-13,19-20,22,25,27,29,32-33,37H,7-8,14-18,21,23-24H2,1-6H3,(H,44,45);9-15,21,23,26,28,30,33,35,37H,6-8,16-20,22,24-25H2,1-5H3,(H,44,45);7-14,20,22,25,27,29,32-33,35H,5-6,15-19,21,23-24H2,1-4H3,(H,42,43)/t29-,32+,33-,37-;30-,33+,35-,37-;29-,32+,33-,35-/m111/s1
InChIKeyGOCLNOXDIVPQSI-JAXWBVHGSA-N
XLogP20.83
TPSA212.49 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds40
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.54
LogP ≤ 520.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid (CID 158314614) is (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid is CCN([C@H]1C[C@H](CN2CCC(c3cc(Cc4ccc(OC)c(OC)c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1)[C@@H](C(=O)O)C(C)C.CCN([C@H]1C[C@H](CN2CCC(c3cc(Cc4ccccc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1)[C@@H](C(=O)O)C(C)C.CCOc1ccc(Cc2cc(C3CCN(C[C@H]4C[C@H](N(CC)[C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1.
What is the InChIKey of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid?
The InChIKey is GOCLNOXDIVPQSI-JAXWBVHGSA-N. The full InChI is InChI=1S/C38H53FN4O4.C38H53FN4O3.C36H49FN4O2/c1-7-42(37(25(3)4)38(44)45)32-21-29(33(23-32)28-10-9-11-30(39)20-28)24-41-16-14-27(15-17-41)34-22-31(40-43(34)8-2)18-26-12-13-35(46-5)36(19-26)47-6;1-6-42(37(26(4)5)38(44)45)33-22-30(35(24-33)29-10-9-11-31(39)21-29)25-41-18-16-28(17-19-41)36-23-32(40-43(36)7-2)20-27-12-14-34(15-13-27)46-8-3;1-5-40(35(25(3)4)36(42)43)32-21-29(33(23-32)28-13-10-14-30(37)20-28)24-39-17-15-27(16-18-39)34-22-31(38-41(34)6-2)19-26-11-8-7-9-12-26/h9-13,19-20,22,25,27,29,32-33,37H,7-8,14-18,21,23-24H2,1-6H3,(H,44,45);9-15,21,23,26,28,30,33,35,37H,6-8,16-20,22,24-25H2,1-5H3,(H,44,45);7-14,20,22,25,27,29,32-33,35H,5-6,15-19,21,23-24H2,1-4H3,(H,42,43)/t29-,32+,33-,37-;30-,33+,35-,37-;29-,32+,33-,35-/m111/s1.
What are the key properties of (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid?
(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid has a molecular weight of 1870.54 g/mol, XLogP of 20.83, 40 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,4-dimethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid;(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(4-ethoxyphenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-ethylamino]-3-methylbutanoic acid is sourced from PubChem (CID 158314614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).