2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid

C23H33N3O3S — CID 67231185

IUPAC2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCC3)n2)C1
InChIInChI=1S/C23H33N3O3S/c27-21(28)14-16-12-13-26(15-16)20-11-10-19(22(29)24-17-6-2-1-3-7-17)23(25-20)30-18-8-4-5-9-18/h10-11,16-18H,1-9,12-15H2,(H,24,29)(H,27,28)
InChIKeyIATOFNQDDSCHSO-UHFFFAOYSA-N
MW431.60 g/mol
LogP4.48
Rot. Bonds7

About 2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid

2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 67231185) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
PubChem CID67231185
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCC3)n2)C1
InChIInChI=1S/C23H33N3O3S/c27-21(28)14-16-12-13-26(15-16)20-11-10-19(22(29)24-17-6-2-1-3-7-17)23(25-20)30-18-8-4-5-9-18/h10-11,16-18H,1-9,12-15H2,(H,24,29)(H,27,28)
InChIKeyIATOFNQDDSCHSO-UHFFFAOYSA-N
XLogP4.48
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-[5-(cyclohexylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317724
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 140530992
3-[1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]propanoic acid;2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 162253105
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317527
2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162661512
N-cyclohexyl-2-cyclohexylsulfanyl-6-pyrrol-1-ylpyridine-3-carboxamide
CID 141207981
2-[(3S)-1-[6-cyclopentylsulfanyl-5-[[(1S)-1-(difluoromethoxy)-4-tricyclo[5.3.1.03,9]undecanyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 70851173
2-[1-[5-(cyclohexylcarbamoyl)-6-piperazin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 67231939
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclohexylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]oxyacetic acid
CID 58000859
2-[1-[6-[4-(benzenesulfonyl)piperazin-1-yl]-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 70851216
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162660053
methyl 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-(2-phenylethylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetate
CID 59830718

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 67231185) is 2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCC3)n2)C1.
What is the InChIKey of 2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is IATOFNQDDSCHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S/c27-21(28)14-16-12-13-26(15-16)20-11-10-19(22(29)24-17-6-2-1-3-7-17)23(25-20)30-18-8-4-5-9-18/h10-11,16-18H,1-9,12-15H2,(H,24,29)(H,27,28).
What are the key properties of 2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 431.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 67231185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).