(2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C32H44N2O2 — CID 501063

IUPAC(2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H44N2O2/c35-32(36)31(28-16-7-8-17-28)34-23-29(30(24-34)27-14-5-2-6-15-27)22-33-20-18-26(19-21-33)13-9-12-25-10-3-1-4-11-25/h1-6,10-11,14-15,26,28-31H,7-9,12-13,16-24H2,(H,35,36)/t29-,30+,31+/m0/s1
InChIKeyKQPOJCCWDXCAIU-OJDZSJEKSA-N
MW488.72 g/mol
LogP6.08
Rot. Bonds10

About (2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 501063) has the molecular formula C32H44N2O2 and a molecular weight of 488.72 g/mol. Its IUPAC name is (2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID501063
Molecular FormulaC32H44N2O2
Molecular Weight488.72 g/mol
Exact Mass488.34
IUPAC Name(2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C32H44N2O2/c35-32(36)31(28-16-7-8-17-28)34-23-29(30(24-34)27-14-5-2-6-15-27)22-33-20-18-26(19-21-33)13-9-12-25-10-3-1-4-11-25/h1-6,10-11,14-15,26,28-31H,7-9,12-13,16-24H2,(H,35,36)/t29-,30+,31+/m0/s1
InChIKeyKQPOJCCWDXCAIU-OJDZSJEKSA-N
XLogP6.08
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 501063) is (2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of (2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is KQPOJCCWDXCAIU-OJDZSJEKSA-N. The full InChI is InChI=1S/C32H44N2O2/c35-32(36)31(28-16-7-8-17-28)34-23-29(30(24-34)27-14-5-2-6-15-27)22-33-20-18-26(19-21-33)13-9-12-25-10-3-1-4-11-25/h1-6,10-11,14-15,26,28-31H,7-9,12-13,16-24H2,(H,35,36)/t29-,30+,31+/m0/s1.
What are the key properties of (2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 488.72 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 501063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).