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

C36H48N4O2 — CID 516340

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCn1cc(CCc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C36H48N4O2/c1-38-23-31(18-17-27-11-5-2-6-12-27)34(37-38)29-19-21-39(22-20-29)24-32-25-40(26-33(32)28-13-7-3-8-14-28)35(36(41)42)30-15-9-4-10-16-30/h2-3,5-8,11-14,23,29-30,32-33,35H,4,9-10,15-22,24-26H2,1H3,(H,41,42)/t32-,33+,35+/m0/s1
InChIKeyCDQNFYDAQGBSAS-VUHKNJSWSA-N
MW568.81 g/mol
LogP6.13
Rot. Bonds10

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 516340) has the molecular formula C36H48N4O2 and a molecular weight of 568.81 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID516340
Molecular FormulaC36H48N4O2
Molecular Weight568.81 g/mol
Exact Mass568.38
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCn1cc(CCc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIInChI=1S/C36H48N4O2/c1-38-23-31(18-17-27-11-5-2-6-12-27)34(37-38)29-19-21-39(22-20-29)24-32-25-40(26-33(32)28-13-7-3-8-14-28)35(36(41)42)30-15-9-4-10-16-30/h2-3,5-8,11-14,23,29-30,32-33,35H,4,9-10,15-22,24-26H2,1H3,(H,41,42)/t32-,33+,35+/m0/s1
InChIKeyCDQNFYDAQGBSAS-VUHKNJSWSA-N
XLogP6.13
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.81
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-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-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 516340) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is Cn1cc(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-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is CDQNFYDAQGBSAS-VUHKNJSWSA-N. The full InChI is InChI=1S/C36H48N4O2/c1-38-23-31(18-17-27-11-5-2-6-12-27)34(37-38)29-19-21-39(22-20-29)24-32-25-40(26-33(32)28-13-7-3-8-14-28)35(36(41)42)30-15-9-4-10-16-30/h2-3,5-8,11-14,23,29-30,32-33,35H,4,9-10,15-22,24-26H2,1H3,(H,41,42)/t32-,33+,35+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 568.81 g/mol, XLogP of 6.13, 10 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-[[4-[1-methyl-4-(2-phenylethyl)pyrazol-3-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).