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

C54H78N6O10 — CID 87501682

IUPAC2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCCCOc1nc(N2CCCC(C(C)(C)C(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.CCCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C28H41N3O5.C26H37N3O5/c1-4-10-36-25-21(24(32)30-23-18-11-17-12-19(23)15-28(35,13-17)14-18)7-8-22(29-25)31-9-5-6-20(16-31)27(2,3)26(33)34;1-2-8-34-25-20(5-6-21(27-25)29-7-3-4-16(15-29)11-22(30)31)24(32)28-23-18-9-17-10-19(23)14-26(33,12-17)13-18/h7-8,17-20,23,35H,4-6,9-16H2,1-3H3,(H,30,32)(H,33,34);5-6,16-19,23,33H,2-4,7-15H2,1H3,(H,28,32)(H,30,31)/t;16-,17?,18?,19?,23?,26?/m.0/s1
InChIKeyIMFQQXMHDOWXBV-LHJJEWMCSA-N
MW971.25 g/mol
LogP7.10
Rot. Bonds16

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

2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 87501682) has the molecular formula C54H78N6O10 and a molecular weight of 971.25 g/mol. Its IUPAC name is 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid
PubChem CID87501682
Molecular FormulaC54H78N6O10
Molecular Weight971.25 g/mol
Exact Mass970.58
IUPAC Name2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid
SMILESCCCOc1nc(N2CCCC(C(C)(C)C(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.CCCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIInChI=1S/C28H41N3O5.C26H37N3O5/c1-4-10-36-25-21(24(32)30-23-18-11-17-12-19(23)15-28(35,13-17)14-18)7-8-22(29-25)31-9-5-6-20(16-31)27(2,3)26(33)34;1-2-8-34-25-20(5-6-21(27-25)29-7-3-4-16(15-29)11-22(30)31)24(32)28-23-18-9-17-10-19(23)14-26(33,12-17)13-18/h7-8,17-20,23,35H,4-6,9-16H2,1-3H3,(H,30,32)(H,33,34);5-6,16-19,23,33H,2-4,7-15H2,1H3,(H,28,32)(H,30,31)/t;16-,17?,18?,19?,23?,26?/m.0/s1
InChIKeyIMFQQXMHDOWXBV-LHJJEWMCSA-N
XLogP7.10
TPSA223.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500971.25
LogP ≤ 57.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830734
2-[(3R)-1-[5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 140530996
2-methyl-2-[1-[6-propoxy-5-[[(6R)-6-tricyclo[5.2.1.03,9]decanyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]propanoic acid
CID 70851230
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317527
2-[(3S)-1-[3-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 68566589
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[[(1R,3R)-5-hydroxy-2-adamantyl]carbamoyl]-2-pyridinyl]pyrrolidin-3-yl]acetic acid
CID 140530992
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946111
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830696
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-methylcyclopropyl)methoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162660053
2-[(3S)-1-[6-cyclobutyloxy-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
CID 162661512
2-[1-[5-[[5-[(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propylsulfanyl-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carbonyl]oxy-2-adamantyl]carbamoyl]-6-propylsulfanyl-2-pyridinyl]piperidin-4-yl]acetic acid
CID 91443118
(1S,5R)-3-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-[(2-methylphenyl)methoxy]-2-pyridinyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 162645994

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid (CID 87501682) is 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid is CCCOc1nc(N2CCCC(C(C)(C)C(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2.CCCOc1nc(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-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is IMFQQXMHDOWXBV-LHJJEWMCSA-N. The full InChI is InChI=1S/C28H41N3O5.C26H37N3O5/c1-4-10-36-25-21(24(32)30-23-18-11-17-12-19(23)15-28(35,13-17)14-18)7-8-22(29-25)31-9-5-6-20(16-31)27(2,3)26(33)34;1-2-8-34-25-20(5-6-21(27-25)29-7-3-4-16(15-29)11-22(30)31)24(32)28-23-18-9-17-10-19(23)14-26(33,12-17)13-18/h7-8,17-20,23,35H,4-6,9-16H2,1-3H3,(H,30,32)(H,33,34);5-6,16-19,23,33H,2-4,7-15H2,1H3,(H,28,32)(H,30,31)/t;16-,17?,18?,19?,23?,26?/m.0/s1.
What are the key properties of 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid?
2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 971.25 g/mol, XLogP of 7.10, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid;2-[1-[5-[(5-hydroxy-2-adamantyl)carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 87501682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).