(2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

C37H47FN4O3 — CID 59076706

IUPAC(2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccc3occc3c2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H47FN4O3/c1-5-42-34(21-31(39-42)18-25-9-10-35-28(17-25)13-16-45-35)26-11-14-41(15-12-26)23-29-20-32(40(4)36(24(2)3)37(43)44)22-33(29)27-7-6-8-30(38)19-27/h6-10,13,16-17,19,21,24,26,29,32-33,36H,5,11-12,14-15,18,20,22-23H2,1-4H3,(H,43,44)/t29-,32+,33-,36-/m1/s1
InChIKeyAMMPAEHSUYMZCZ-QHDIWBMLSA-N
MW614.81 g/mol
LogP7.16
Rot. Bonds11

About (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid

(2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (PubChem CID 59076706) has the molecular formula C37H47FN4O3 and a molecular weight of 614.81 g/mol. Its IUPAC name is (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
PubChem CID59076706
Molecular FormulaC37H47FN4O3
Molecular Weight614.81 g/mol
Exact Mass614.36
IUPAC Name(2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccc3occc3c2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C37H47FN4O3/c1-5-42-34(21-31(39-42)18-25-9-10-35-28(17-25)13-16-45-35)26-11-14-41(15-12-26)23-29-20-32(40(4)36(24(2)3)37(43)44)22-33(29)27-7-6-8-30(38)19-27/h6-10,13,16-17,19,21,24,26,29,32-33,36H,5,11-12,14-15,18,20,22-23H2,1-4H3,(H,43,44)/t29-,32+,33-,36-/m1/s1
InChIKeyAMMPAEHSUYMZCZ-QHDIWBMLSA-N
XLogP7.16
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.81
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 5481119
(2R)-2-[[(1R,3S,4S)-3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076711
(2R)-2-[[(1R,3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59880129
(2R)-2-[[3-[[4-[3-[(3,5-difluorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173184507
(2R)-2-[[3-[[4-[1-ethyl-3-[[4-(trifluoromethylsulfonyl)phenyl]methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid;trihydrochloride
CID 173185263
(2R,3R)-2-[[(1R,3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylpentanoic acid
CID 59076726
(2R)-2-[[(3S,4S)-3-[[4-[1-ethyl-3-[(4-methylphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-4-methylpentanoic acid;trihydrochloride
CID 21136059
(2R,3S)-2-[(3S,4S)-3-[[4-[1-ethyl-3-(naphthalen-2-ylmethyl)pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516231
(2R,3S)-2-[(3S,4S)-3-[[4-[3-[[3-(aminomethyl)phenyl]methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylpentanoic acid
CID 516210
(2R)-2-[[(1R,3S,4S)-3-[[4-(2-benzyl-4-ethyl-1,3-thiazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 59076713
(2R)-2-[[3-[[4-[2-[(3,5-difluorophenyl)methyl]-4-ethyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
CID 173184549
4-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]cycloheptane-1-carboxylic acid
CID 142033394

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (CID 59076706) is (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is CCn1nc(Cc2ccc3occc3c2)cc1C1CCN(C[C@H]2C[C@H](N(C)[C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is AMMPAEHSUYMZCZ-QHDIWBMLSA-N. The full InChI is InChI=1S/C37H47FN4O3/c1-5-42-34(21-31(39-42)18-25-9-10-35-28(17-25)13-16-45-35)26-11-14-41(15-12-26)23-29-20-32(40(4)36(24(2)3)37(43)44)22-33(29)27-7-6-8-30(38)19-27/h6-10,13,16-17,19,21,24,26,29,32-33,36H,5,11-12,14-15,18,20,22-23H2,1-4H3,(H,43,44)/t29-,32+,33-,36-/m1/s1.
What are the key properties of (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
(2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 614.81 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1-benzofuran-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59076706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).