2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid

C28H41N3O4S — CID 59830755

IUPAC2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C28H41N3O4S/c1-17(2)7-9-36-27-22(5-6-23(29-27)31-8-3-4-18(16-31)12-24(32)33)26(34)30-25-20-10-19-11-21(25)15-28(35,13-19)14-20/h5-6,17-21,25,35H,3-4,7-16H2,1-2H3,(H,30,34)(H,32,33)/t18-,19?,20?,21?,25?,28?/m0/s1
InChIKeyQDXQHUADJYRIRW-XFZXQQMTSA-N
MW515.72 g/mol
LogP4.58
Rot. Bonds9

About 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 59830755) has the molecular formula C28H41N3O4S and a molecular weight of 515.72 g/mol. Its IUPAC name is 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID59830755
Molecular FormulaC28H41N3O4S
Molecular Weight515.72 g/mol
Exact Mass515.28
IUPAC Name2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCC(C)CCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C28H41N3O4S/c1-17(2)7-9-36-27-22(5-6-23(29-27)31-8-3-4-18(16-31)12-24(32)33)26(34)30-25-20-10-19-11-21(25)15-28(35,13-19)14-20/h5-6,17-21,25,35H,3-4,7-16H2,1-2H3,(H,30,34)(H,32,33)/t18-,19?,20?,21?,25?,28?/m0/s1
InChIKeyQDXQHUADJYRIRW-XFZXQQMTSA-N
XLogP4.58
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 59830755) is 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid is CC(C)CCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.
What is the InChIKey of 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is QDXQHUADJYRIRW-XFZXQQMTSA-N. The full InChI is InChI=1S/C28H41N3O4S/c1-17(2)7-9-36-27-22(5-6-23(29-27)31-8-3-4-18(16-31)12-24(32)33)26(34)30-25-20-10-19-11-21(25)15-28(35,13-19)14-20/h5-6,17-21,25,35H,3-4,7-16H2,1-2H3,(H,30,34)(H,32,33)/t18-,19?,20?,21?,25?,28?/m0/s1.
What are the key properties of 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 515.72 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-(3-methylbutylsulfanyl)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 59830755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).