(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C38H52N4O2 — CID 516341

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCCCn1cc(CCc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C38H52N4O2/c1-2-22-42-27-33(19-18-29-12-6-3-7-13-29)36(39-42)31-20-23-40(24-21-31)25-34-26-41(28-35(34)30-14-8-4-9-15-30)37(38(43)44)32-16-10-5-11-17-32/h3-4,6-9,12-15,27,31-32,34-35,37H,2,5,10-11,16-26,28H2,1H3,(H,43,44)/t34-,35+,37+/m0/s1
InChIKeyKDBYGNXOSUZUDJ-UQDPWRLZSA-N
MW596.86 g/mol
LogP7.01
Rot. Bonds12

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 516341) has the molecular formula C38H52N4O2 and a molecular weight of 596.86 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID516341
Molecular FormulaC38H52N4O2
Molecular Weight596.86 g/mol
Exact Mass596.41
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCCCn1cc(CCc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C38H52N4O2/c1-2-22-42-27-33(19-18-29-12-6-3-7-13-29)36(39-42)31-20-23-40(24-21-31)25-34-26-41(28-35(34)30-14-8-4-9-15-30)37(38(43)44)32-16-10-5-11-17-32/h3-4,6-9,12-15,27,31-32,34-35,37H,2,5,10-11,16-26,28H2,1H3,(H,43,44)/t34-,35+,37+/m0/s1
InChIKeyKDBYGNXOSUZUDJ-UQDPWRLZSA-N
XLogP7.01
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.86
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 516341) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is CCCn1cc(CCc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is KDBYGNXOSUZUDJ-UQDPWRLZSA-N. The full InChI is InChI=1S/C38H52N4O2/c1-2-22-42-27-33(19-18-29-12-6-3-7-13-29)36(39-42)31-20-23-40(24-21-31)25-34-26-41(28-35(34)30-14-8-4-9-15-30)37(38(43)44)32-16-10-5-11-17-32/h3-4,6-9,12-15,27,31-32,34-35,37H,2,5,10-11,16-26,28H2,1H3,(H,43,44)/t34-,35+,37+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 596.86 g/mol, XLogP of 7.01, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-3-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).