(3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C90H123N19O20 — CID 158162361

IUPAC(3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2CC(=O)OCCC2CC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.Cc1nc(-c2nnn(C)c2CNC(=O)OC2CCCC2)ccc1O[C@H]1CCCC(C(=O)O)C1.Cc1nc(-c2nnn(C)c2CNC(=O)OCC(C)C)ccc1O[C@H]1CCCC(C(=O)O)C1
InChIInChI=1S/C23H31N5O5.C23H30N4O5.2C22H31N5O5/c1-14-20(32-17-9-5-6-15(12-17)22(29)30)11-10-18(25-14)21-19(28(2)27-26-21)13-24-23(31)33-16-7-3-4-8-16;1-14-20(32-17-5-3-4-16(12-17)23(29)30)9-8-18(24-14)22-19(27(2)26-25-22)13-21(28)31-11-10-15-6-7-15;1-13(2)12-31-22(30)23-11-18-20(25-26-27(18)4)17-8-9-19(14(3)24-17)32-16-7-5-6-15(10-16)21(28)29;1-4-5-11-31-22(30)23-13-18-20(25-26-27(18)3)17-9-10-19(14(2)24-17)32-16-8-6-7-15(12-16)21(28)29/h10-11,15-17H,3-9,12-13H2,1-2H3,(H,24,31)(H,29,30);8-9,15-17H,3-7,10-13H2,1-2H3,(H,29,30);8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,23,30)(H,28,29);9-10,15-16H,4-8,11-13H2,1-3H3,(H,23,30)(H,28,29)/t15?,17-;16-,17-;15?,16-;15-,16-/m0000/s1
InChIKeyFWKSHWCZQRCYCA-PCICKMOXSA-N
MW1791.09 g/mol
LogP12.79
Rot. Bonds33

About (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

(3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 158162361) has the molecular formula C90H123N19O20 and a molecular weight of 1791.09 g/mol. Its IUPAC name is (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID158162361
Molecular FormulaC90H123N19O20
Molecular Weight1791.09 g/mol
Exact Mass1789.92
IUPAC Name(3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2CC(=O)OCCC2CC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.Cc1nc(-c2nnn(C)c2CNC(=O)OC2CCCC2)ccc1O[C@H]1CCCC(C(=O)O)C1.Cc1nc(-c2nnn(C)c2CNC(=O)OCC(C)C)ccc1O[C@H]1CCCC(C(=O)O)C1
InChIInChI=1S/C23H31N5O5.C23H30N4O5.2C22H31N5O5/c1-14-20(32-17-9-5-6-15(12-17)22(29)30)11-10-18(25-14)21-19(28(2)27-26-21)13-24-23(31)33-16-7-3-4-8-16;1-14-20(32-17-5-3-4-16(12-17)23(29)30)9-8-18(24-14)22-19(27(2)26-25-22)13-21(28)31-11-10-15-6-7-15;1-13(2)12-31-22(30)23-11-18-20(25-26-27(18)4)17-8-9-19(14(3)24-17)32-16-7-5-6-15(10-16)21(28)29;1-4-5-11-31-22(30)23-13-18-20(25-26-27(18)3)17-9-10-19(14(2)24-17)32-16-8-6-7-15(12-16)21(28)29/h10-11,15-17H,3-9,12-13H2,1-2H3,(H,24,31)(H,29,30);8-9,15-17H,3-7,10-13H2,1-2H3,(H,29,30);8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,23,30)(H,28,29);9-10,15-16H,4-8,11-13H2,1-3H3,(H,23,30)(H,28,29)/t15?,17-;16-,17-;15?,16-;15-,16-/m0000/s1
InChIKeyFWKSHWCZQRCYCA-PCICKMOXSA-N
XLogP12.79
TPSA501.81 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001791.09
LogP ≤ 512.79
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 158162361) is (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCCCOC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2CC(=O)OCCC2CC2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.Cc1nc(-c2nnn(C)c2CNC(=O)OC2CCCC2)ccc1O[C@H]1CCCC(C(=O)O)C1.Cc1nc(-c2nnn(C)c2CNC(=O)OCC(C)C)ccc1O[C@H]1CCCC(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is FWKSHWCZQRCYCA-PCICKMOXSA-N. The full InChI is InChI=1S/C23H31N5O5.C23H30N4O5.2C22H31N5O5/c1-14-20(32-17-9-5-6-15(12-17)22(29)30)11-10-18(25-14)21-19(28(2)27-26-21)13-24-23(31)33-16-7-3-4-8-16;1-14-20(32-17-5-3-4-16(12-17)23(29)30)9-8-18(24-14)22-19(27(2)26-25-22)13-21(28)31-11-10-15-6-7-15;1-13(2)12-31-22(30)23-11-18-20(25-26-27(18)4)17-8-9-19(14(3)24-17)32-16-7-5-6-15(10-16)21(28)29;1-4-5-11-31-22(30)23-13-18-20(25-26-27(18)3)17-9-10-19(14(2)24-17)32-16-8-6-7-15(12-16)21(28)29/h10-11,15-17H,3-9,12-13H2,1-2H3,(H,24,31)(H,29,30);8-9,15-17H,3-7,10-13H2,1-2H3,(H,29,30);8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,23,30)(H,28,29);9-10,15-16H,4-8,11-13H2,1-3H3,(H,23,30)(H,28,29)/t15?,17-;16-,17-;15?,16-;15-,16-/m0000/s1.
What are the key properties of (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
(3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 1791.09 g/mol, XLogP of 12.79, 33 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-[(2-methylpropoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[(butoxycarbonylamino)methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158162361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).