(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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C97H124N20O21 — CID 158251711

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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.COCc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)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/C26H31N5O6.C26H31N5O5.C23H31N5O5.C22H31N5O5/c1-31-22(14-27-26(34)36-15-17-7-4-3-5-8-17)24(29-30-31)20-11-12-23(21(28-20)16-35-2)37-19-10-6-9-18(13-19)25(32)33;1-3-20-23(36-19-11-7-10-18(14-19)25(32)33)13-12-21(28-20)24-22(31(2)30-29-24)15-27-26(34)35-16-17-8-5-4-6-9-17;1-14-20(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;1-13(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/h3-5,7-8,11-12,18-19H,6,9-10,13-16H2,1-2H3,(H,27,34)(H,32,33);4-6,8-9,12-13,18-19H,3,7,10-11,14-16H2,1-2H3,(H,27,34)(H,32,33);10-11,15-17H,3-9,12-13H2,1-2H3,(H,24,31)(H,29,30);8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,23,30)(H,28,29)/t2*18-,19-;15?,17-;15?,16-/m0000/s1
InChIKeyGGUHJCWVAZQQND-BVUDLDHCSA-N
MW1906.18 g/mol
LogP13.83
Rot. Bonds34

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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 158251711) has the molecular formula C97H124N20O21 and a molecular weight of 1906.18 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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID158251711
Molecular FormulaC97H124N20O21
Molecular Weight1906.18 g/mol
Exact Mass1904.92
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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCCc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.COCc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)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/C26H31N5O6.C26H31N5O5.C23H31N5O5.C22H31N5O5/c1-31-22(14-27-26(34)36-15-17-7-4-3-5-8-17)24(29-30-31)20-11-12-23(21(28-20)16-35-2)37-19-10-6-9-18(13-19)25(32)33;1-3-20-23(36-19-11-7-10-18(14-19)25(32)33)13-12-21(28-20)24-22(31(2)30-29-24)15-27-26(34)35-16-17-8-5-4-6-9-17;1-14-20(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;1-13(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/h3-5,7-8,11-12,18-19H,6,9-10,13-16H2,1-2H3,(H,27,34)(H,32,33);4-6,8-9,12-13,18-19H,3,7,10-11,14-16H2,1-2H3,(H,27,34)(H,32,33);10-11,15-17H,3-9,12-13H2,1-2H3,(H,24,31)(H,29,30);8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,23,30)(H,28,29)/t2*18-,19-;15?,17-;15?,16-/m0000/s1
InChIKeyGGUHJCWVAZQQND-BVUDLDHCSA-N
XLogP13.83
TPSA523.07 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds34
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001906.18
LogP ≤ 513.83
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)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 (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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 158251711) 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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.COCc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is GGUHJCWVAZQQND-BVUDLDHCSA-N. The full InChI is InChI=1S/C26H31N5O6.C26H31N5O5.C23H31N5O5.C22H31N5O5/c1-31-22(14-27-26(34)36-15-17-7-4-3-5-8-17)24(29-30-31)20-11-12-23(21(28-20)16-35-2)37-19-10-6-9-18(13-19)25(32)33;1-3-20-23(36-19-11-7-10-18(14-19)25(32)33)13-12-21(28-20)24-22(31(2)30-29-24)15-27-26(34)35-16-17-8-5-4-6-9-17;1-14-20(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;1-13(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/h3-5,7-8,11-12,18-19H,6,9-10,13-16H2,1-2H3,(H,27,34)(H,32,33);4-6,8-9,12-13,18-19H,3,7,10-11,14-16H2,1-2H3,(H,27,34)(H,32,33);10-11,15-17H,3-9,12-13H2,1-2H3,(H,24,31)(H,29,30);8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,23,30)(H,28,29)/t2*18-,19-;15?,17-;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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 1906.18 g/mol, XLogP of 13.83, 34 rotatable bonds, 8 hydrogen bond donors, and 33 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-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[[2-(methoxymethyl)-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 158251711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).