2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid

C28H39N3O4S — CID 140530992

IUPAC2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN(c2ccc(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)c(SC3CCCCC3)n2)C1
InChIInChI=1S/C28H39N3O4S/c32-24(33)12-17-8-9-31(16-17)23-7-6-22(27(29-23)36-21-4-2-1-3-5-21)26(34)30-25-19-10-18-11-20(25)15-28(35,13-18)14-19/h6-7,17-21,25,35H,1-5,8-16H2,(H,30,34)(H,32,33)/t17-,18?,19-,20-,25?,28?/m1/s1
InChIKeyIYMNIQIFFGLPGI-XGUUBLIMSA-N
MW513.70 g/mol
LogP4.48
Rot. Bonds7

About 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid

2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (PubChem CID 140530992) has the molecular formula C28H39N3O4S and a molecular weight of 513.70 g/mol. Its IUPAC name is 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
PubChem CID140530992
Molecular FormulaC28H39N3O4S
Molecular Weight513.70 g/mol
Exact Mass513.27
IUPAC Name2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CCN(c2ccc(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)c(SC3CCCCC3)n2)C1
InChIInChI=1S/C28H39N3O4S/c32-24(33)12-17-8-9-31(16-17)23-7-6-22(27(29-23)36-21-4-2-1-3-5-21)26(34)30-25-19-10-18-11-20(25)15-28(35,13-18)14-19/h6-7,17-21,25,35H,1-5,8-16H2,(H,30,34)(H,32,33)/t17-,18?,19-,20-,25?,28?/m1/s1
InChIKeyIYMNIQIFFGLPGI-XGUUBLIMSA-N
XLogP4.48
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid (CID 140530992) is 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is O=C(O)C[C@H]1CCN(c2ccc(C(=O)NC3[C@@H]4CC5C[C@@H]3CC(O)(C5)C4)c(SC3CCCCC3)n2)C1.
What is the InChIKey of 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is IYMNIQIFFGLPGI-XGUUBLIMSA-N. The full InChI is InChI=1S/C28H39N3O4S/c32-24(33)12-17-8-9-31(16-17)23-7-6-22(27(29-23)36-21-4-2-1-3-5-21)26(34)30-25-19-10-18-11-20(25)15-28(35,13-18)14-19/h6-7,17-21,25,35H,1-5,8-16H2,(H,30,34)(H,32,33)/t17-,18?,19-,20-,25?,28?/m1/s1.
What are the key properties of 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid?
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 513.70 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 140530992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).