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

C32H46N4O2 — CID 505878

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCCCN(c1ccccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C32H46N4O2/c1-2-19-36(30-15-9-10-18-33-30)28-16-20-34(21-17-28)22-27-23-35(24-29(27)25-11-5-3-6-12-25)31(32(37)38)26-13-7-4-8-14-26/h3,5-6,9-12,15,18,26-29,31H,2,4,7-8,13-14,16-17,19-24H2,1H3,(H,37,38)/t27-,29+,31+/m0/s1
InChIKeyGRIXLMZYDOACAH-GKFGNYHGSA-N
MW518.75 g/mol
LogP5.51
Rot. Bonds10

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 505878) 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-2-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-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID505878
Molecular FormulaC32H46N4O2
Molecular Weight518.75 g/mol
Exact Mass518.36
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCCCN(c1ccccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C32H46N4O2/c1-2-19-36(30-15-9-10-18-33-30)28-16-20-34(21-17-28)22-27-23-35(24-29(27)25-11-5-3-6-12-25)31(32(37)38)26-13-7-4-8-14-26/h3,5-6,9-12,15,18,26-29,31H,2,4,7-8,13-14,16-17,19-24H2,1H3,(H,37,38)/t27-,29+,31+/m0/s1
InChIKeyGRIXLMZYDOACAH-GKFGNYHGSA-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-2-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-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 505878) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-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-2-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-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is CCCN(c1ccccn1)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-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is GRIXLMZYDOACAH-GKFGNYHGSA-N. The full InChI is InChI=1S/C32H46N4O2/c1-2-19-36(30-15-9-10-18-33-30)28-16-20-34(21-17-28)22-27-23-35(24-29(27)25-11-5-3-6-12-25)31(32(37)38)26-13-7-4-8-14-26/h3,5-6,9-12,15,18,26-29,31H,2,4,7-8,13-14,16-17,19-24H2,1H3,(H,37,38)/t27-,29+,31+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyridin-2-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-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 505878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).