trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid

C26H31N5O4 — CID 155007562

IUPACtrans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(N[C@H]3CCC[C@H](C(=O)O)C3)cc2)nnn1C
InChIInChI=1S/C26H31N5O4/c1-30(16-18-7-4-3-5-8-18)26(34)35-17-23-24(28-29-31(23)2)19-11-13-21(14-12-19)27-22-10-6-9-20(15-22)25(32)33/h3-5,7-8,11-14,20,22,27H,6,9-10,15-17H2,1-2H3,(H,32,33)/t20-,22-/m0/s1
InChIKeyLKKKHIPGONIAGQ-UNMCSNQZSA-N
MW477.57 g/mol
LogP4.31
Rot. Bonds8

About trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid (PubChem CID 155007562) has the molecular formula C26H31N5O4 and a molecular weight of 477.57 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid
PubChem CID155007562
Molecular FormulaC26H31N5O4
Molecular Weight477.57 g/mol
Exact Mass477.24
IUPAC Nametrans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(N[C@H]3CCC[C@H](C(=O)O)C3)cc2)nnn1C
InChIInChI=1S/C26H31N5O4/c1-30(16-18-7-4-3-5-8-18)26(34)35-17-23-24(28-29-31(23)2)19-11-13-21(14-12-19)27-22-10-6-9-20(15-22)25(32)33/h3-5,7-8,11-14,20,22,27H,6,9-10,15-17H2,1-2H3,(H,32,33)/t20-,22-/m0/s1
InChIKeyLKKKHIPGONIAGQ-UNMCSNQZSA-N
XLogP4.31
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[3-[[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]phenyl]triazol-1-yl]propanoic acid
CID 127044684
2-[4-[3-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]phenyl]triazol-1-yl]acetic acid
CID 127044682
[5-(4-aminophenyl)-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
CID 154637303
3-[4-[5-[[Benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid
CID 155007615
[5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
CID 155007616
[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
CID 163469234
carbon dioxide;[5-[4-[(3-ethylcyclohexyl)amino]phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
CID 163611415
[(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexyl] formate
CID 163914932
carbon dioxide;[5-[4-(cyclohexylamino)phenyl]-3-methyltriazol-4-yl]methyl N-benzyl-N-methylcarbamate
CID 164015262
Ethyl 3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylate
CID 166853621
(3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid
CID 166853644
trans-(1S,2S)-2-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 169786252

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid (CID 155007562) is trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid is CN(Cc1ccccc1)C(=O)OCc1c(-c2ccc(N[C@H]3CCC[C@H](C(=O)O)C3)cc2)nnn1C.
What is the InChIKey of trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid?
The InChIKey is LKKKHIPGONIAGQ-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H31N5O4/c1-30(16-18-7-4-3-5-8-18)26(34)35-17-23-24(28-29-31(23)2)19-11-13-21(14-12-19)27-22-10-6-9-20(15-22)25(32)33/h3-5,7-8,11-14,20,22,27H,6,9-10,15-17H2,1-2H3,(H,32,33)/t20-,22-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid has a molecular weight of 477.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[5-[[benzyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]anilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155007562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).