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

C23H33N3O3S — CID 24947718

IUPAC2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN(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)/t16-/m1/s1
InChIKeyIATOFNQDDSCHSO-MRXNPFEDSA-N
MW431.60 g/mol
LogP4.48
Rot. Bonds7

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

2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 24947718) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
PubChem CID24947718
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN(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)/t16-/m1/s1
InChIKeyIATOFNQDDSCHSO-MRXNPFEDSA-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

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

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Related Compounds

Azd-4017
CID 24946280
2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946103
1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-3-carboxylic acid
CID 24946104
1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-4-carboxylic acid
CID 24946105
2-[1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid
CID 24946106
4-[[[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 24946802
4-[[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]amino]cyclohexane-1-carboxylic acid
CID 24946980
(1R,5S)-3-[6-cyclopentylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 59830700
(1S,5R)-3-[5-(1-adamantylcarbamoyl)-6-methylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 90643787
1-[5-(Cyclohexylcarbamoyl)-6-propylsulfanyl-2-pyridinyl]piperidine-2-carboxylic acid
CID 24946799
(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 58000881
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 59830692

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 24947718) is 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid is O=C(O)C[C@H]1CCN(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCC3)n2)C1.
What is the InChIKey of 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is IATOFNQDDSCHSO-MRXNPFEDSA-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)/t16-/m1/s1.
What are the key properties of 2-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
2-[(3R)-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-[(3R)-1-[5-(cyclohexylcarbamoyl)-6-cyclopentylsulfanyl-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 24947718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).