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

C44H66N6O6S2 — CID 162253105

IUPAC3-[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
SMILESCCCSc1nc(N2CCCC(CCC(=O)O)C2)ccc1C(=O)NC1CCCCC1.CCCSc1nc(N2CC[C@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O3S.C21H31N3O3S/c1-2-15-30-23-19(22(29)24-18-8-4-3-5-9-18)11-12-20(25-23)26-14-6-7-17(16-26)10-13-21(27)28;1-2-12-28-21-17(20(27)22-16-6-4-3-5-7-16)8-9-18(23-21)24-11-10-15(14-24)13-19(25)26/h11-12,17-18H,2-10,13-16H2,1H3,(H,24,29)(H,27,28);8-9,15-16H,2-7,10-14H2,1H3,(H,22,27)(H,25,26)/t;15-/m.1/s1
InChIKeyZYFZPZUSPBAJNZ-DYYGGQLPSA-N
MW839.18 g/mol
LogP8.67
Rot. Bonds17

About 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

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 (PubChem CID 162253105) has the molecular formula C44H66N6O6S2 and a molecular weight of 839.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID162253105
Molecular FormulaC44H66N6O6S2
Molecular Weight839.18 g/mol
Exact Mass838.45
IUPAC Name3-[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
SMILESCCCSc1nc(N2CCCC(CCC(=O)O)C2)ccc1C(=O)NC1CCCCC1.CCCSc1nc(N2CC[C@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O3S.C21H31N3O3S/c1-2-15-30-23-19(22(29)24-18-8-4-3-5-9-18)11-12-20(25-23)26-14-6-7-17(16-26)10-13-21(27)28;1-2-12-28-21-17(20(27)22-16-6-4-3-5-7-16)8-9-18(23-21)24-11-10-15(14-24)13-19(25)26/h11-12,17-18H,2-10,13-16H2,1H3,(H,24,29)(H,27,28);8-9,15-16H,2-7,10-14H2,1H3,(H,22,27)(H,25,26)/t;15-/m.1/s1
InChIKeyZYFZPZUSPBAJNZ-DYYGGQLPSA-N
XLogP8.67
TPSA165.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.18
LogP ≤ 58.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCSc1nc(N2CCCC(CCC(=O)O)C2)ccc1C(=O)NC1CCCCC1.CCCSc1nc(N2CC[C@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is ZYFZPZUSPBAJNZ-DYYGGQLPSA-N. The full InChI is InChI=1S/C23H35N3O3S.C21H31N3O3S/c1-2-15-30-23-19(22(29)24-18-8-4-3-5-9-18)11-12-20(25-23)26-14-6-7-17(16-26)10-13-21(27)28;1-2-12-28-21-17(20(27)22-16-6-4-3-5-7-16)8-9-18(23-21)24-11-10-15(14-24)13-19(25)26/h11-12,17-18H,2-10,13-16H2,1H3,(H,24,29)(H,27,28);8-9,15-16H,2-7,10-14H2,1H3,(H,22,27)(H,25,26)/t;15-/m.1/s1.
What are the key properties of 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?
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 has a molecular weight of 839.18 g/mol, XLogP of 8.67, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162253105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).