(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 158045558) has the molecular formula C108H144N12O6 and a molecular weight of 1706.42 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name	(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID	158045558
Molecular Formula	C108H144N12O6
Molecular Weight	1706.42 g/mol
Exact Mass	1705.13
IUPAC Name	(2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILES	CCCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1Cc1ccccc1.CCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)[nH]n3)CC2)[C@@H](c2ccccc2)C1
InChI	InChI=1S/2C37H50N4O2.C34H44N4O2/c1-2-20-41-33(23-28-12-6-3-7-13-28)24-35(38-41)30-18-21-39(22-19-30)25-32-26-40(27-34(32)29-14-8-4-9-15-29)36(37(42)43)31-16-10-5-11-17-31;1-2-20-41-35(24-33(38-41)23-28-12-6-3-7-13-28)30-18-21-39(22-19-30)25-32-26-40(27-34(32)29-14-8-4-9-15-29)36(37(42)43)31-16-10-5-11-17-31;39-34(40)33(28-14-8-3-9-15-28)38-23-29(31(24-38)26-12-6-2-7-13-26)22-37-18-16-27(17-19-37)32-21-30(35-36-32)20-25-10-4-1-5-11-25/h23-4,6-9,12-15,24,30-32,34,36H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);1-2,4-7,10-13,21,27-29,31,33H,3,8-9,14-20,22-24H2,(H,35,36)(H,39,40)/t232-,34+,36+;29-,31+,33+/m000/s1
InChIKey	FIWCHVVBRACOJU-UOUYWWFJSA-N
XLogP	19.55
TPSA	195.66 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	31
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1706.42
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Analyze (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 158045558) is (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is CCCn1nc(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)cc1Cc1ccccc1.CCCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)[nH]n3)CC2)[C@@H](c2ccccc2)C1.

What is the InChIKey of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

The InChIKey is FIWCHVVBRACOJU-UOUYWWFJSA-N. The full InChI is InChI=1S/2C37H50N4O2.C34H44N4O2/c1-2-20-41-33(23-28-12-6-3-7-13-28)24-35(38-41)30-18-21-39(22-19-30)25-32-26-40(27-34(32)29-14-8-4-9-15-29)36(37(42)43)31-16-10-5-11-17-31;1-2-20-41-35(24-33(38-41)23-28-12-6-3-7-13-28)30-18-21-39(22-19-30)25-32-26-40(27-34(32)29-14-8-4-9-15-29)36(37(42)43)31-16-10-5-11-17-31;39-34(40)33(28-14-8-3-9-15-28)38-23-29(31(24-38)26-12-6-2-7-13-26)22-37-18-16-27(17-19-37)32-21-30(35-36-32)20-25-10-4-1-5-11-25/h2*3-4,6-9,12-15,24,30-32,34,36H,2,5,10-11,16-23,25-27H2,1H3,(H,42,43);1-2,4-7,10-13,21,27-29,31,33H,3,8-9,14-20,22-24H2,(H,35,36)(H,39,40)/t2*32-,34+,36+;29-,31+,33+/m000/s1.

What are the key properties of (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?

Where does this data come from?

All data for (2R)-2-[(3S,4S)-3-[[4-(3-benzyl-1-propylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1-propylpyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid;(2R)-2-[(3S,4S)-3-[[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 158045558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).