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

C48H60N10O10 — CID 146596208

IUPAC(5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCC[C@H](C)COC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1CC1CC(C(=O)O)C[C@@H](Oc2ccc(-c3nnn(C)c3CNC(=O)OCc3ccccc3)nc2C)C1
InChIInChI=1S/C48H60N10O10/c1-6-28(2)26-65-47(63)50-24-40-44(38-16-17-41(29(3)52-38)67-35-14-10-13-33(21-35)45(59)60)54-56-58(40)25-32-19-34(46(61)62)22-36(20-32)68-42-18-15-37(51-30(42)4)43-39(57(5)55-53-43)23-49-48(64)66-27-31-11-8-7-9-12-31/h7-9,11-12,15-18,28,32-36H,6,10,13-14,19-27H2,1-5H3,(H,49,64)(H,50,63)(H,59,60)(H,61,62)/t28-,32?,33-,34?,35-,36-/m0/s1
InChIKeyOZYVPQFNZJVJLP-NGTGOVGPSA-N
MW937.07 g/mol
LogP6.82
Rot. Bonds19

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

(5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 146596208) has the molecular formula C48H60N10O10 and a molecular weight of 937.07 g/mol. Its IUPAC name is (5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID146596208
Molecular FormulaC48H60N10O10
Molecular Weight937.07 g/mol
Exact Mass936.45
IUPAC Name(5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESCC[C@H](C)COC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1CC1CC(C(=O)O)C[C@@H](Oc2ccc(-c3nnn(C)c3CNC(=O)OCc3ccccc3)nc2C)C1
InChIInChI=1S/C48H60N10O10/c1-6-28(2)26-65-47(63)50-24-40-44(38-16-17-41(29(3)52-38)67-35-14-10-13-33(21-35)45(59)60)54-56-58(40)25-32-19-34(46(61)62)22-36(20-32)68-42-18-15-37(51-30(42)4)43-39(57(5)55-53-43)23-49-48(64)66-27-31-11-8-7-9-12-31/h7-9,11-12,15-18,28,32-36H,6,10,13-14,19-27H2,1-5H3,(H,49,64)(H,50,63)(H,59,60)(H,61,62)/t28-,32?,33-,34?,35-,36-/m0/s1
InChIKeyOZYVPQFNZJVJLP-NGTGOVGPSA-N
XLogP6.82
TPSA256.92 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.07
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-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 (5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 146596208) is (5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CC[C@H](C)COC(=O)NCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1CC1CC(C(=O)O)C[C@@H](Oc2ccc(-c3nnn(C)c3CNC(=O)OCc3ccccc3)nc2C)C1.
What is the InChIKey of (5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is OZYVPQFNZJVJLP-NGTGOVGPSA-N. The full InChI is InChI=1S/C48H60N10O10/c1-6-28(2)26-65-47(63)50-24-40-44(38-16-17-41(29(3)52-38)67-35-14-10-13-33(21-35)45(59)60)54-56-58(40)25-32-19-34(46(61)62)22-36(20-32)68-42-18-15-37(51-30(42)4)43-39(57(5)55-53-43)23-49-48(64)66-27-31-11-8-7-9-12-31/h7-9,11-12,15-18,28,32-36H,6,10,13-14,19-27H2,1-5H3,(H,49,64)(H,50,63)(H,59,60)(H,61,62)/t28-,32?,33-,34?,35-,36-/m0/s1.
What are the key properties of (5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
(5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 937.07 g/mol, XLogP of 6.82, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[4-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-5-[[[(2S)-2-methylbutoxy]carbonylamino]methyl]triazol-1-yl]methyl]-5-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146596208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).