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

C72H92N14O15 — CID 158516900

About (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)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;trans-(1S,3S)-3-[[2-ethyl-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;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-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 (PubChem CID 158516900) has the molecular formula C72H92N14O15 and a molecular weight of 1393.61 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;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-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.

Molecular Properties

• Compound Name: (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)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;trans-(1S,3S)-3-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 158516900
• Molecular Formula: C72H92N14O15
• Molecular Weight: 1393.61 g/mol
• Exact Mass: 1392.69
• IUPAC Name: (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)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;trans-(1S,3S)-3-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: CCc1nc(-c2nnn(C)c2CNC(=O)OCc2ccccc2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.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
• InChI: InChI=1S/C26H31N5O5.C23H31N5O5.C23H30N4O5/c1-3-20-23(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;1-14-20(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/h4-6,8-9,12-13,18-19H,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);8-9,15-17H,3-7,10-13H2,1-2H3,(H,29,30)/t18-,19-;15?,17-;16-,17-/m000/s1
• InChIKey: HLSUYTSHCGVOCT-PWYPIHPSSA-N
• XLogP: 10.36
• TPSA: 373.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.61
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

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;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-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?

The IUPAC name of (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)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;trans-(1S,3S)-3-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 158516900) is (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)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;trans-(1S,3S)-3-[[2-ethyl-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;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-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?

The canonical SMILES for (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)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;trans-(1S,3S)-3-[[2-ethyl-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.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.

What is the InChIKey of (3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)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;trans-(1S,3S)-3-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is HLSUYTSHCGVOCT-PWYPIHPSSA-N. The full InChI is InChI=1S/C26H31N5O5.C23H31N5O5.C23H30N4O5/c1-3-20-23(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;1-14-20(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/h4-6,8-9,12-13,18-19H,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);8-9,15-17H,3-7,10-13H2,1-2H3,(H,29,30)/t18-,19-;15?,17-;16-,17-/m000/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;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-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?

(3S)-3-[[6-[5-[(cyclopentyloxycarbonylamino)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;trans-(1S,3S)-3-[[2-ethyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 1393.61 g/mol, XLogP of 10.36, 25 rotatable bonds, 5 hydrogen bond donors, and 24 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;trans-(1S,3S)-3-[[6-[5-[2-(2-cyclopropylethoxy)-2-oxoethyl]-1-methyltriazol-4-yl]-2-methyl-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 is sourced from PubChem (CID 158516900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).