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

C32H46N4O2 — CID 505879

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCCCN(c1cccnc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C32H46N4O2/c1-2-18-36(29-14-9-17-33-21-29)28-15-19-34(20-16-28)22-27-23-35(24-30(27)25-10-5-3-6-11-25)31(32(37)38)26-12-7-4-8-13-26/h3,5-6,9-11,14,17,21,26-28,30-31H,2,4,7-8,12-13,15-16,18-20,22-24H2,1H3,(H,37,38)/t27-,30+,31+/m0/s1
InChIKeyCJOPYFQSLHCHSZ-LXLYTFERSA-N
MW518.75 g/mol
LogP5.51
Rot. Bonds10

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 505879) has the molecular formula C32H46N4O2 and a molecular weight of 518.75 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID505879
Molecular FormulaC32H46N4O2
Molecular Weight518.75 g/mol
Exact Mass518.36
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCCCN(c1cccnc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C32H46N4O2/c1-2-18-36(29-14-9-17-33-21-29)28-15-19-34(20-16-28)22-27-23-35(24-30(27)25-10-5-3-6-11-25)31(32(37)38)26-12-7-4-8-13-26/h3,5-6,9-11,14,17,21,26-28,30-31H,2,4,7-8,12-13,15-16,18-20,22-24H2,1H3,(H,37,38)/t27-,30+,31+/m0/s1
InChIKeyCJOPYFQSLHCHSZ-LXLYTFERSA-N
XLogP5.51
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 505879) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]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-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is CCCN(c1cccnc1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is CJOPYFQSLHCHSZ-LXLYTFERSA-N. The full InChI is InChI=1S/C32H46N4O2/c1-2-18-36(29-14-9-17-33-21-29)28-15-19-34(20-16-28)22-27-23-35(24-30(27)25-10-5-3-6-11-25)31(32(37)38)26-12-7-4-8-13-26/h3,5-6,9-11,14,17,21,26-28,30-31H,2,4,7-8,12-13,15-16,18-20,22-24H2,1H3,(H,37,38)/t27-,30+,31+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 518.75 g/mol, XLogP of 5.51, 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-phenyl-4-[[4-[propyl(pyridin-3-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 505879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).