propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate

C30H42N4O7 — CID 155009729

IUPACpropan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
SMILESCC(=O)OCc1nc(-c2cnn(C)c2COC(=O)N(C)C2CCC2)ccc1OCC1CCC[C@@H](C(=O)OC(C)C)C1
InChIInChI=1S/C30H42N4O7/c1-19(2)41-29(36)22-9-6-8-21(14-22)16-39-28-13-12-25(32-26(28)17-38-20(3)35)24-15-31-34(5)27(24)18-40-30(37)33(4)23-10-7-11-23/h12-13,15,19,21-23H,6-11,14,16-18H2,1-5H3/t21?,22-/m1/s1
InChIKeyYTVPDFNUBNIOSL-FOIFJWKZSA-N
MW570.69 g/mol
LogP4.80
Rot. Bonds11

About propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate

propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate (PubChem CID 155009729) has the molecular formula C30H42N4O7 and a molecular weight of 570.69 g/mol. Its IUPAC name is propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
PubChem CID155009729
Molecular FormulaC30H42N4O7
Molecular Weight570.69 g/mol
Exact Mass570.31
IUPAC Namepropan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
SMILESCC(=O)OCc1nc(-c2cnn(C)c2COC(=O)N(C)C2CCC2)ccc1OCC1CCC[C@@H](C(=O)OC(C)C)C1
InChIInChI=1S/C30H42N4O7/c1-19(2)41-29(36)22-9-6-8-21(14-22)16-39-28-13-12-25(32-26(28)17-38-20(3)35)24-15-31-34(5)27(24)18-40-30(37)33(4)23-10-7-11-23/h12-13,15,19,21-23H,6-11,14,16-18H2,1-5H3/t21?,22-/m1/s1
InChIKeyYTVPDFNUBNIOSL-FOIFJWKZSA-N
XLogP4.80
TPSA122.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.69
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

trans-propan-2-yl (1R,3R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]oxy]cyclohexane-1-carboxylate
CID 163471792
propan-2-yl (1S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluorophenoxy]cyclohexane-1-carboxylate
CID 166853089
bis(trans-propan-2-yl (1S,3S)-3-[[2-chloro-6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate);trans-propan-2-yl (1S,3S)-3-[[2-cyano-6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methoxy-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 163982123
trans-(1S,3S)-3-[[2-amino-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155009586
trans-(1S,3S)-3-[[6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-fluoro-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 163518324
propan-2-yl 4-[[5-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-oxo-1H-pyrazin-3-yl]amino]cyclohexane-1-carboxylate
CID 166853117
trans-(1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155009359
lithium;ethylcyclopentane;trans-propan-2-yl (1S,3S)-3-[[6-[3-chloro-5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-(3-chloro-5-formyl-1-methylpyrazol-4-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-chloro-5-(hydroxymethyl)-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[3-chloro-1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate;trans-propan-2-yl (1S,3S)-3-[[6-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate;hydroxide
CID 163795369
ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate
CID 175167576
trans-propan-2-yl (1S,3S)-3-[[2-fluoro-6-[1-methyl-5-[(4-nitrophenoxy)carbonyloxymethyl]pyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 175704851
[4-(3-ethenyl-4-methoxyphenyl)-1-methylpyrazol-5-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 155009536
(3S)-3-[[6-[5-[[[(1R)-1-cyclopropylethyl]-methylcarbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155151252

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate (CID 155009729) is propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate is CC(=O)OCc1nc(-c2cnn(C)c2COC(=O)N(C)C2CCC2)ccc1OCC1CCC[C@@H](C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?
The InChIKey is YTVPDFNUBNIOSL-FOIFJWKZSA-N. The full InChI is InChI=1S/C30H42N4O7/c1-19(2)41-29(36)22-9-6-8-21(14-22)16-39-28-13-12-25(32-26(28)17-38-20(3)35)24-15-31-34(5)27(24)18-40-30(37)33(4)23-10-7-11-23/h12-13,15,19,21-23H,6-11,14,16-18H2,1-5H3/t21?,22-/m1/s1.
What are the key properties of propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate?
propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate has a molecular weight of 570.69 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1R)-3-[[2-(acetyloxymethyl)-6-[5-[[cyclobutyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 155009729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).