2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid

C27H35N3O3S — CID 162647648

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1ccccc1CSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C27H35N3O3S/c1-19-8-5-6-10-21(19)18-34-27-23(26(33)28-22-11-3-2-4-12-22)13-14-24(29-27)30-15-7-9-20(17-30)16-25(31)32/h5-6,8,10,13-14,20,22H,2-4,7,9,11-12,15-18H2,1H3,(H,28,33)(H,31,32)/t20-/m0/s1
InChIKeyBBMYGQFJPDPBPP-FQEVSTJZSA-N
MW481.66 g/mol
LogP5.44
Rot. Bonds8

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162647648) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162647648
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCc1ccccc1CSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C27H35N3O3S/c1-19-8-5-6-10-21(19)18-34-27-23(26(33)28-22-11-3-2-4-12-22)13-14-24(29-27)30-15-7-9-20(17-30)16-25(31)32/h5-6,8,10,13-14,20,22H,2-4,7,9,11-12,15-18H2,1H3,(H,28,33)(H,31,32)/t20-/m0/s1
InChIKeyBBMYGQFJPDPBPP-FQEVSTJZSA-N
XLogP5.44
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162647648) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid is Cc1ccccc1CSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is BBMYGQFJPDPBPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-19-8-5-6-10-21(19)18-34-27-23(26(33)28-22-11-3-2-4-12-22)13-14-24(29-27)30-15-7-9-20(17-30)16-25(31)32/h5-6,8,10,13-14,20,22H,2-4,7,9,11-12,15-18H2,1H3,(H,28,33)(H,31,32)/t20-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 481.66 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylphenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162647648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).