(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

C33H46N2O3 — CID 501046

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/t29-,30+,31+/m0/s1
InChIKeyWUHUVZJYMLYIBB-OJDZSJEKSA-N
MW518.74 g/mol
LogP5.59
Rot. Bonds10

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 501046) has the molecular formula C33H46N2O3 and a molecular weight of 518.74 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID501046
Molecular FormulaC33H46N2O3
Molecular Weight518.74 g/mol
Exact Mass518.35
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/t29-,30+,31+/m0/s1
InChIKeyWUHUVZJYMLYIBB-OJDZSJEKSA-N
XLogP5.59
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 501046) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is WUHUVZJYMLYIBB-OJDZSJEKSA-N. The full InChI is InChI=1S/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/t29-,30+,31+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 518.74 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 501046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).