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

C36H47FN4O4 — CID 59076689

IUPAC(2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccc3c(c2)OCO3)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/C36H47FN4O4/c1-5-41-32(19-29(38-41)15-24-9-10-33-34(16-24)45-22-44-33)25-11-13-40(14-12-25)21-27-18-30(39(4)35(23(2)3)36(42)43)20-31(27)26-7-6-8-28(37)17-26/h6-10,16-17,19,23,25,27,30-31,35H,5,11-15,18,20-22H2,1-4H3,(H,42,43)/t27-,30+,31-,35-/m1/s1
InChIKeyTZSOFSPTBMCGGZ-URJNXSHNSA-N
MW618.79 g/mol
LogP6.14
Rot. Bonds11

About (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1,3-benzodioxol-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-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (PubChem CID 59076689) has the molecular formula C36H47FN4O4 and a molecular weight of 618.79 g/mol. Its IUPAC name is (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1,3-benzodioxol-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-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
PubChem CID59076689
Molecular FormulaC36H47FN4O4
Molecular Weight618.79 g/mol
Exact Mass618.36
IUPAC Name(2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid
SMILESCCn1nc(Cc2ccc3c(c2)OCO3)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/C36H47FN4O4/c1-5-41-32(19-29(38-41)15-24-9-10-33-34(16-24)45-22-44-33)25-11-13-40(14-12-25)21-27-18-30(39(4)35(23(2)3)36(42)43)20-31(27)26-7-6-8-28(37)17-26/h6-10,16-17,19,23,25,27,30-31,35H,5,11-15,18,20-22H2,1-4H3,(H,42,43)/t27-,30+,31-,35-/m1/s1
InChIKeyTZSOFSPTBMCGGZ-URJNXSHNSA-N
XLogP6.14
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.79
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1,3-benzodioxol-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-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid (CID 59076689) is (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1,3-benzodioxol-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-(1,3-benzodioxol-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-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is CCn1nc(Cc2ccc3c(c2)OCO3)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-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid?
The InChIKey is TZSOFSPTBMCGGZ-URJNXSHNSA-N. The full InChI is InChI=1S/C36H47FN4O4/c1-5-41-32(19-29(38-41)15-24-9-10-33-34(16-24)45-22-44-33)25-11-13-40(14-12-25)21-27-18-30(39(4)35(23(2)3)36(42)43)20-31(27)26-7-6-8-28(37)17-26/h6-10,16-17,19,23,25,27,30-31,35H,5,11-15,18,20-22H2,1-4H3,(H,42,43)/t27-,30+,31-,35-/m1/s1.
What are the key properties of (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1,3-benzodioxol-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-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid has a molecular weight of 618.79 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R,3S,4S)-3-[[4-[3-(1,3-benzodioxol-5-ylmethyl)-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)cyclopentyl]-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 59076689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).