2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid

C74H108N12O9 — CID 87318211

IUPAC2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCN(C)c1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.CN(CCc1ccccc1)c1nc([C@]2(CC(=O)O)CCCNC2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCCC3)n2)C1
InChIInChI=1S/C28H38N4O3.C23H34N4O3.C23H36N4O3/c1-32(18-15-21-9-4-2-5-10-21)26-23(27(35)30-22-11-6-3-7-12-22)13-14-24(31-26)28(19-25(33)34)16-8-17-29-20-28;28-21(29)15-17-7-6-14-27(16-17)20-11-10-19(22(25-20)26-12-4-5-13-26)23(30)24-18-8-2-1-3-9-18;1-3-13-26(2)22-19(23(30)24-18-9-5-4-6-10-18)11-12-20(25-22)27-14-7-8-17(16-27)15-21(28)29/h2,4-5,9-10,13-14,22,29H,3,6-8,11-12,15-20H2,1H3,(H,30,35)(H,33,34);10-11,17-18H,1-9,12-16H2,(H,24,30)(H,28,29);11-12,17-18H,3-10,13-16H2,1-2H3,(H,24,30)(H,28,29)/t28-;2*17-/m000/s1
InChIKeyXCZZUAUVBCKUFX-YVFBPECTSA-N
MW1309.75 g/mol
LogP11.04
Rot. Bonds23

About 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 87318211) has the molecular formula C74H108N12O9 and a molecular weight of 1309.75 g/mol. Its IUPAC name is 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID87318211
Molecular FormulaC74H108N12O9
Molecular Weight1309.75 g/mol
Exact Mass1308.84
IUPAC Name2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCN(C)c1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.CN(CCc1ccccc1)c1nc([C@]2(CC(=O)O)CCCNC2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCCC3)n2)C1
InChIInChI=1S/C28H38N4O3.C23H34N4O3.C23H36N4O3/c1-32(18-15-21-9-4-2-5-10-21)26-23(27(35)30-22-11-6-3-7-12-22)13-14-24(31-26)28(19-25(33)34)16-8-17-29-20-28;28-21(29)15-17-7-6-14-27(16-17)20-11-10-19(22(25-20)26-12-4-5-13-26)23(30)24-18-8-2-1-3-9-18;1-3-13-26(2)22-19(23(30)24-18-9-5-4-6-10-18)11-12-20(25-22)27-14-7-8-17(16-27)15-21(28)29/h2,4-5,9-10,13-14,22,29H,3,6-8,11-12,15-20H2,1H3,(H,30,35)(H,33,34);10-11,17-18H,1-9,12-16H2,(H,24,30)(H,28,29);11-12,17-18H,3-10,13-16H2,1-2H3,(H,24,30)(H,28,29)/t28-;2*17-/m000/s1
InChIKeyXCZZUAUVBCKUFX-YVFBPECTSA-N
XLogP11.04
TPSA266.10 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001309.75
LogP ≤ 511.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid (CID 87318211) is 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid is CCCN(C)c1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.CN(CCc1ccccc1)c1nc([C@]2(CC(=O)O)CCCNC2)ccc1C(=O)NC1CCCCC1.O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(N3CCCC3)n2)C1.
What is the InChIKey of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is XCZZUAUVBCKUFX-YVFBPECTSA-N. The full InChI is InChI=1S/C28H38N4O3.C23H34N4O3.C23H36N4O3/c1-32(18-15-21-9-4-2-5-10-21)26-23(27(35)30-22-11-6-3-7-12-22)13-14-24(31-26)28(19-25(33)34)16-8-17-29-20-28;28-21(29)15-17-7-6-14-27(16-17)20-11-10-19(22(25-20)26-12-4-5-13-26)23(30)24-18-8-2-1-3-9-18;1-3-13-26(2)22-19(23(30)24-18-9-5-4-6-10-18)11-12-20(25-22)27-14-7-8-17(16-27)15-21(28)29/h2,4-5,9-10,13-14,22,29H,3,6-8,11-12,15-20H2,1H3,(H,30,35)(H,33,34);10-11,17-18H,1-9,12-16H2,(H,24,30)(H,28,29);11-12,17-18H,3-10,13-16H2,1-2H3,(H,24,30)(H,28,29)/t28-;2*17-/m000/s1.
What are the key properties of 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 1309.75 g/mol, XLogP of 11.04, 23 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[5-(cyclohexylcarbamoyl)-6-[methyl(2-phenylethyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[methyl(propyl)amino]-2-pyridinyl]piperidin-3-yl]acetic acid;2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-pyrrolidin-1-yl-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 87318211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).