(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide

C30H49N5O4Si — CID 150222099

IUPAC(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCCO)C2CCCCC2)cc1
InChIInChI=1S/C30H49N5O4Si/c1-22-27(23(2)35(33-22)21-39-19-20-40(4,5)6)24-13-15-26(16-14-24)31-29(37)28(25-11-8-7-9-12-25)32-30(38)34(3)17-10-18-36/h13-16,25,28,36H,7-12,17-21H2,1-6H3,(H,31,37)(H,32,38)/t28-/m0/s1
InChIKeyFTRWVKITVXCDDN-NDEPHWFRSA-N
MW571.84 g/mol
LogP5.39
Rot. Bonds13

About (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide

(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide (PubChem CID 150222099) has the molecular formula C30H49N5O4Si and a molecular weight of 571.84 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide
PubChem CID150222099
Molecular FormulaC30H49N5O4Si
Molecular Weight571.84 g/mol
Exact Mass571.36
IUPAC Name(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCCO)C2CCCCC2)cc1
InChIInChI=1S/C30H49N5O4Si/c1-22-27(23(2)35(33-22)21-39-19-20-40(4,5)6)24-13-15-26(16-14-24)31-29(37)28(25-11-8-7-9-12-25)32-30(38)34(3)17-10-18-36/h13-16,25,28,36H,7-12,17-21H2,1-6H3,(H,31,37)(H,32,38)/t28-/m0/s1
InChIKeyFTRWVKITVXCDDN-NDEPHWFRSA-N
XLogP5.39
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.84
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide?
The IUPAC name of (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide (CID 150222099) is (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide.
What is the SMILES notation for (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide?
The canonical SMILES for (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCCO)C2CCCCC2)cc1.
What is the InChIKey of (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide?
The InChIKey is FTRWVKITVXCDDN-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H49N5O4Si/c1-22-27(23(2)35(33-22)21-39-19-20-40(4,5)6)24-13-15-26(16-14-24)31-29(37)28(25-11-8-7-9-12-25)32-30(38)34(3)17-10-18-36/h13-16,25,28,36H,7-12,17-21H2,1-6H3,(H,31,37)(H,32,38)/t28-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide?
(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide has a molecular weight of 571.84 g/mol, XLogP of 5.39, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide is sourced from PubChem (CID 150222099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).