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

C31H45N5O2 — CID 505880

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C31H45N5O2/c1-2-18-36(31-32-16-9-17-33-31)27-14-19-34(20-15-27)21-26-22-35(23-28(26)24-10-5-3-6-11-24)29(30(37)38)25-12-7-4-8-13-25/h3,5-6,9-11,16-17,25-29H,2,4,7-8,12-15,18-23H2,1H3,(H,37,38)/t26-,28+,29+/m0/s1
InChIKeyPBQIQXDKWBWMSH-WIIGKZCBSA-N
MW519.73 g/mol
LogP4.91
Rot. Bonds10

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 505880) has the molecular formula C31H45N5O2 and a molecular weight of 519.73 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-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(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID505880
Molecular FormulaC31H45N5O2
Molecular Weight519.73 g/mol
Exact Mass519.36
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCCCN(c1ncccn1)C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C31H45N5O2/c1-2-18-36(31-32-16-9-17-33-31)27-14-19-34(20-15-27)21-26-22-35(23-28(26)24-10-5-3-6-11-24)29(30(37)38)25-12-7-4-8-13-25/h3,5-6,9-11,16-17,25-29H,2,4,7-8,12-15,18-23H2,1H3,(H,37,38)/t26-,28+,29+/m0/s1
InChIKeyPBQIQXDKWBWMSH-WIIGKZCBSA-N
XLogP4.91
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-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(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 505880) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-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(pyrimidin-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(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is CCCN(c1ncccn1)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(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is PBQIQXDKWBWMSH-WIIGKZCBSA-N. The full InChI is InChI=1S/C31H45N5O2/c1-2-18-36(31-32-16-9-17-33-31)27-14-19-34(20-15-27)21-26-22-35(23-28(26)24-10-5-3-6-11-24)29(30(37)38)25-12-7-4-8-13-25/h3,5-6,9-11,16-17,25-29H,2,4,7-8,12-15,18-23H2,1H3,(H,37,38)/t26-,28+,29+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 519.73 g/mol, XLogP of 4.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 505880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).