(2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C140H184N16O8 — CID 158130870

IUPAC(2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCc1cc(Cc2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.CCc1cc(Cc2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.Cc1cc(-c2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.Cc1cc(-c2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/2C36H48N4O2.2C34H44N4O2/c1-2-32-23-31(22-27-12-6-3-7-13-27)37-40(32)33-18-20-38(21-19-33)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29;1-2-31-23-33(22-27-12-6-3-7-13-27)40(37-31)32-18-20-38(21-19-32)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29;1-25-21-32(27-13-7-3-8-14-27)35-38(25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28;1-25-21-32(27-13-7-3-8-14-27)38(35-25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28/h3-4,6-9,12-15,23,29-30,33-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42);3-4,6-9,12-15,23,29-30,32,34-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42);2*2-3,5-8,11-14,21,28-31,33H,4,9-10,15-20,22-24H2,1H3,(H,39,40)/t2*30-,34?,35+;2*29-,31?,33+/m0000/s1
InChIKeyFSTIMNAKYZOJAW-QDABYKQGSA-N
MW2219.12 g/mol
LogP25.33
Rot. Bonds36

About (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 158130870) has the molecular formula C140H184N16O8 and a molecular weight of 2219.12 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID158130870
Molecular FormulaC140H184N16O8
Molecular Weight2219.12 g/mol
Exact Mass2217.45
IUPAC Name(2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCCc1cc(Cc2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.CCc1cc(Cc2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.Cc1cc(-c2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.Cc1cc(-c2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/2C36H48N4O2.2C34H44N4O2/c1-2-32-23-31(22-27-12-6-3-7-13-27)37-40(32)33-18-20-38(21-19-33)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29;1-2-31-23-33(22-27-12-6-3-7-13-27)40(37-31)32-18-20-38(21-19-32)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29;1-25-21-32(27-13-7-3-8-14-27)35-38(25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28;1-25-21-32(27-13-7-3-8-14-27)38(35-25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28/h3-4,6-9,12-15,23,29-30,33-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42);3-4,6-9,12-15,23,29-30,32,34-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42);2*2-3,5-8,11-14,21,28-31,33H,4,9-10,15-20,22-24H2,1H3,(H,39,40)/t2*30-,34?,35+;2*29-,31?,33+/m0000/s1
InChIKeyFSTIMNAKYZOJAW-QDABYKQGSA-N
XLogP25.33
TPSA246.40 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds36
Heavy Atoms164
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002219.12
LogP ≤ 525.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 158130870) is (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is CCc1cc(Cc2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.CCc1cc(Cc2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.Cc1cc(-c2ccccc2)n(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)CC3c3ccccc3)CC2)n1.Cc1cc(-c2ccccc2)nn1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is FSTIMNAKYZOJAW-QDABYKQGSA-N. The full InChI is InChI=1S/2C36H48N4O2.2C34H44N4O2/c1-2-32-23-31(22-27-12-6-3-7-13-27)37-40(32)33-18-20-38(21-19-33)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29;1-2-31-23-33(22-27-12-6-3-7-13-27)40(37-31)32-18-20-38(21-19-32)24-30-25-39(26-34(30)28-14-8-4-9-15-28)35(36(41)42)29-16-10-5-11-17-29;1-25-21-32(27-13-7-3-8-14-27)35-38(25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28;1-25-21-32(27-13-7-3-8-14-27)38(35-25)30-17-19-36(20-18-30)22-29-23-37(24-31(29)26-11-5-2-6-12-26)33(34(39)40)28-15-9-4-10-16-28/h3-4,6-9,12-15,23,29-30,33-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42);3-4,6-9,12-15,23,29-30,32,34-35H,2,5,10-11,16-22,24-26H2,1H3,(H,41,42);2*2-3,5-8,11-14,21,28-31,33H,4,9-10,15-20,22-24H2,1H3,(H,39,40)/t2*30-,34?,35+;2*29-,31?,33+/m0000/s1.
What are the key properties of (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 2219.12 g/mol, XLogP of 25.33, 36 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S)-3-[[4-(3-benzyl-5-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S)-3-[[4-(5-benzyl-3-ethylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(3-methyl-5-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid;(2R)-2-cyclohexyl-2-[(3S)-3-[[4-(5-methyl-3-phenylpyrazol-1-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 158130870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).