(1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C94H121N21O20 — CID 159431262

IUPAC(1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-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.CC[C@H](C)COC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@H]1CCCC(C(=O)O)C1.Cc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)cnc1OC1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H29N5O5.C24H28N6O5.C23H33N5O5.C22H31N5O5/c1-16-22(35-19-10-6-9-18(13-19)24(31)32)12-11-20(27-16)23-21(30(2)29-28-23)14-26-25(33)34-15-17-7-4-3-5-8-17;1-15-22(35-18-10-6-9-17(11-18)23(31)32)25-12-19(27-15)21-20(30(2)29-28-21)13-26-24(33)34-14-16-7-4-3-5-8-16;1-5-14(2)13-32-23(31)24-12-19-21(26-27-28(19)4)18-9-10-20(15(3)25-18)33-17-8-6-7-16(11-17)22(29)30;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/h3-5,7-8,11-12,18-19H,6,9-10,13-15H2,1-2H3,(H,26,33)(H,31,32);3-5,7-8,12,17-18H,6,9-11,13-14H2,1-2H3,(H,26,33)(H,31,32);9-10,14,16-17H,5-8,11-13H2,1-4H3,(H,24,31)(H,29,30);9-10,15-16H,4-8,11-13H2,1-3H3,(H,23,30)(H,28,29)/t18?,19-;17-,18?;14-,16-,17-;15-,16-/m0000/s1
InChIKeyLQZZFKYZETVKTK-MELLXTMTSA-N
MW1865.13 g/mol
LogP13.38
Rot. Bonds34

About (1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

(1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 159431262) has the molecular formula C94H121N21O20 and a molecular weight of 1865.13 g/mol. Its IUPAC name is (1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID159431262
Molecular FormulaC94H121N21O20
Molecular Weight1865.13 g/mol
Exact Mass1863.91
IUPAC Name(1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-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.CC[C@H](C)COC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@H]1CCCC(C(=O)O)C1.Cc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)cnc1OC1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C25H29N5O5.C24H28N6O5.C23H33N5O5.C22H31N5O5/c1-16-22(35-19-10-6-9-18(13-19)24(31)32)12-11-20(27-16)23-21(30(2)29-28-23)14-26-25(33)34-15-17-7-4-3-5-8-17;1-15-22(35-18-10-6-9-17(11-18)23(31)32)25-12-19(27-15)21-20(30(2)29-28-21)13-26-24(33)34-14-16-7-4-3-5-8-16;1-5-14(2)13-32-23(31)24-12-19-21(26-27-28(19)4)18-9-10-20(15(3)25-18)33-17-8-6-7-16(11-17)22(29)30;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/h3-5,7-8,11-12,18-19H,6,9-10,13-15H2,1-2H3,(H,26,33)(H,31,32);3-5,7-8,12,17-18H,6,9-11,13-14H2,1-2H3,(H,26,33)(H,31,32);9-10,14,16-17H,5-8,11-13H2,1-4H3,(H,24,31)(H,29,30);9-10,15-16H,4-8,11-13H2,1-3H3,(H,23,30)(H,28,29)/t18?,19-;17-,18?;14-,16-,17-;15-,16-/m0000/s1
InChIKeyLQZZFKYZETVKTK-MELLXTMTSA-N
XLogP13.38
TPSA526.73 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds34
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001865.13
LogP ≤ 513.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 159431262) is (1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-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.CC[C@H](C)COC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C.Cc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@H]1CCCC(C(=O)O)C1.Cc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)cnc1OC1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is LQZZFKYZETVKTK-MELLXTMTSA-N. The full InChI is InChI=1S/C25H29N5O5.C24H28N6O5.C23H33N5O5.C22H31N5O5/c1-16-22(35-19-10-6-9-18(13-19)24(31)32)12-11-20(27-16)23-21(30(2)29-28-23)14-26-25(33)34-15-17-7-4-3-5-8-17;1-15-22(35-18-10-6-9-17(11-18)23(31)32)25-12-19(27-15)21-20(30(2)29-28-21)13-26-24(33)34-14-16-7-4-3-5-8-16;1-5-14(2)13-32-23(31)24-12-19-21(26-27-28(19)4)18-9-10-20(15(3)25-18)33-17-8-6-7-16(11-17)22(29)30;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/h3-5,7-8,11-12,18-19H,6,9-10,13-15H2,1-2H3,(H,26,33)(H,31,32);3-5,7-8,12,17-18H,6,9-11,13-14H2,1-2H3,(H,26,33)(H,31,32);9-10,14,16-17H,5-8,11-13H2,1-4H3,(H,24,31)(H,29,30);9-10,15-16H,4-8,11-13H2,1-3H3,(H,23,30)(H,28,29)/t18?,19-;17-,18?;14-,16-,17-;15-,16-/m0000/s1.
What are the key properties of (1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
(1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 1865.13 g/mol, XLogP of 13.38, 34 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[3-methyl-5-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]pyrazin-2-yl]oxycyclohexane-1-carboxylic acid;(3S)-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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-[[2-methyl-6-[1-methyl-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159431262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).