trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate

C40H54N4O4 — CID 155007817

IUPACtrans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate
SMILESCOc1ccc(CN(Cc2c(-c3ccc(CC[C@H]4CCC[C@H](C(=O)OC(C)C)C4)cc3)nnn2C)C(=O)C2CCCC2)c(C2CC2C)c1
InChIInChI=1S/C40H54N4O4/c1-26(2)48-40(46)32-12-8-9-29(22-32)14-13-28-15-17-30(18-16-28)38-37(43(4)42-41-38)25-44(39(45)31-10-6-7-11-31)24-33-19-20-34(47-5)23-36(33)35-21-27(35)3/h15-20,23,26-27,29,31-32,35H,6-14,21-22,24-25H2,1-5H3/t27?,29-,32+,35?/m1/s1
InChIKeyAAQMXLFNKGISEM-UYUDZKMFSA-N
MW654.90 g/mol
LogP8.02
Rot. Bonds13

About trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate

trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate (PubChem CID 155007817) has the molecular formula C40H54N4O4 and a molecular weight of 654.90 g/mol. Its IUPAC name is trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate
PubChem CID155007817
Molecular FormulaC40H54N4O4
Molecular Weight654.90 g/mol
Exact Mass654.41
IUPAC Nametrans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate
SMILESCOc1ccc(CN(Cc2c(-c3ccc(CC[C@H]4CCC[C@H](C(=O)OC(C)C)C4)cc3)nnn2C)C(=O)C2CCCC2)c(C2CC2C)c1
InChIInChI=1S/C40H54N4O4/c1-26(2)48-40(46)32-12-8-9-29(22-32)14-13-28-15-17-30(18-16-28)38-37(43(4)42-41-38)25-44(39(45)31-10-6-7-11-31)24-33-19-20-34(47-5)23-36(33)35-21-27(35)3/h15-20,23,26-27,29,31-32,35H,6-14,21-22,24-25H2,1-5H3/t27?,29-,32+,35?/m1/s1
InChIKeyAAQMXLFNKGISEM-UYUDZKMFSA-N
XLogP8.02
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-[[[methyl-(N-methylanilino)carbamoyl]amino]methyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 163937781
4-[4-(methoxymethoxy)phenyl]-1-methyl-5-(3-phenylpropyl)triazole;4-[1-methyl-5-(3-phenylpropyl)triazol-4-yl]phenol;trans-methyl (1S,3S)-3-[4-[1-methyl-5-(phenylmethoxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[4-[1-methyl-5-(propan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 163868089
trans-(1S,3S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 163426319
3-[4-[1-methyl-5-[[methyl(pentan-2-yl)carbamoyl]oxymethyl]triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 146440877
cis-(1R,3R)-3-[2-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 11506917
3-[2-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CID 65444252
3-[4-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155123427
N-[2-(4-methoxyphenyl)ethyl]-N-methylcyclohexanecarboxamide
CID 110287930
3-[2-(4-methoxyphenyl)ethyl]cycloheptan-1-amine
CID 65443041
trans-propan-2-yl (1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(methylideneamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163541845
tert-butyl N-[3-methyl-5-(4-methylphenyl)triazol-4-yl]carbamate;1-methyl-4-(4-methylphenyl)-5-(2-phenylethyl)triazole;4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenol;propan-2-yl (1S)-3-[4-[1-methyl-5-(2-phenylethyl)triazol-4-yl]phenoxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163577505
1-cyclopentyl-4-(4-methoxyphenyl)butan-1-one
CID 113390085

Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate (CID 155007817) is trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate is COc1ccc(CN(Cc2c(-c3ccc(CC[C@H]4CCC[C@H](C(=O)OC(C)C)C4)cc3)nnn2C)C(=O)C2CCCC2)c(C2CC2C)c1.
What is the InChIKey of trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate?
The InChIKey is AAQMXLFNKGISEM-UYUDZKMFSA-N. The full InChI is InChI=1S/C40H54N4O4/c1-26(2)48-40(46)32-12-8-9-29(22-32)14-13-28-15-17-30(18-16-28)38-37(43(4)42-41-38)25-44(39(45)31-10-6-7-11-31)24-33-19-20-34(47-5)23-36(33)35-21-27(35)3/h15-20,23,26-27,29,31-32,35H,6-14,21-22,24-25H2,1-5H3/t27?,29-,32+,35?/m1/s1.
What are the key properties of trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate?
trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate has a molecular weight of 654.90 g/mol, XLogP of 8.02, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1S,3R)-3-[2-[4-[5-[[cyclopentanecarbonyl-[[4-methoxy-2-(2-methylcyclopropyl)phenyl]methyl]amino]methyl]-1-methyltriazol-4-yl]phenyl]ethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155007817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).