trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate

C24H34N6O4 — CID 175970281

IUPACtrans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate
SMILESCc1nc(-c2nnn(C)c2CNC(=O)N(C)CC2CCC2)ccc1O[C@H]1C[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C24H34N6O4/c1-14(2)33-23(31)17-11-21(17)34-20-10-9-18(26-15(20)3)22-19(30(5)28-27-22)12-25-24(32)29(4)13-16-7-6-8-16/h9-10,14,16-17,21H,6-8,11-13H2,1-5H3,(H,25,32)/t17-,21-/m0/s1
InChIKeyBCUSQLIQJMGQOJ-UWJYYQICSA-N
MW470.57 g/mol
LogP2.85
Rot. Bonds9

About trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate

trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate (PubChem CID 175970281) has the molecular formula C24H34N6O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate
PubChem CID175970281
Molecular FormulaC24H34N6O4
Molecular Weight470.57 g/mol
Exact Mass470.26
IUPAC Nametrans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate
SMILESCc1nc(-c2nnn(C)c2CNC(=O)N(C)CC2CCC2)ccc1O[C@H]1C[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C24H34N6O4/c1-14(2)33-23(31)17-11-21(17)34-20-10-9-18(26-15(20)3)22-19(30(5)28-27-22)12-25-24(32)29(4)13-16-7-6-8-16/h9-10,14,16-17,21H,6-8,11-13H2,1-5H3,(H,25,32)/t17-,21-/m0/s1
InChIKeyBCUSQLIQJMGQOJ-UWJYYQICSA-N
XLogP2.85
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[[methyl(propyl)carbamoyl]amino]methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684986
propan-2-yl 2-[(1S,3S)-3-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopentyl]acetate
CID 156900170
trans-(1S,3S)-3-[[6-[5-[[[tert-butyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684781
ethyl (2S)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylate
CID 155745512
(1S,2R,5R,6R)-2-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 155415008
(1S,2S,4R,6S)-4-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]bicyclo[4.2.0]octane-2-carboxylic acid
CID 155424742
trans-(1S,3S)-3-[[6-[5-[[[cyclopentylmethyl(methyl)sulfamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 138684805
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
(3S,5S)-5-[[6-[5-[[cyclobutylmethyl(methyl)carbamoyl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-3-carboxylic acid
CID 164831229
propan-2-yl (2R,4R)-4-[[6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]oxane-2-carboxylate
CID 163282756
trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(1-phenylethoxycarbonylamino)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 146574449
propan-2-yl 3-[[2-methyl-6-[1-methyl-5-(oxan-2-yloxymethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 175696876

Frequently Asked Questions

What is the IUPAC name of trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate?
The IUPAC name of trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate (CID 175970281) is trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate?
The canonical SMILES for trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate is Cc1nc(-c2nnn(C)c2CNC(=O)N(C)CC2CCC2)ccc1O[C@H]1C[C@@H]1C(=O)OC(C)C.
What is the InChIKey of trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate?
The InChIKey is BCUSQLIQJMGQOJ-UWJYYQICSA-N. The full InChI is InChI=1S/C24H34N6O4/c1-14(2)33-23(31)17-11-21(17)34-20-10-9-18(26-15(20)3)22-19(30(5)28-27-22)12-25-24(32)29(4)13-16-7-6-8-16/h9-10,14,16-17,21H,6-8,11-13H2,1-5H3,(H,25,32)/t17-,21-/m0/s1.
What are the key properties of trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate?
trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-propan-2-yl (1S,2S)-2-[[6-[5-[[[cyclobutylmethyl(methyl)carbamoyl]amino]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclopropane-1-carboxylate is sourced from PubChem (CID 175970281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).