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

C62H93N9O8Si2 — CID 165062077

IUPAC(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCCO)C2CCCCC2)cc1.Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)Oc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C32H44N4O4Si.C30H49N5O4Si/c1-23-29(24(2)36(35-23)22-39-20-21-41(3,4)5)25-16-18-27(19-17-25)33-31(37)30(26-12-8-6-9-13-26)34-32(38)40-28-14-10-7-11-15-28;1-22-27(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/h7,10-11,14-19,26,30H,6,8-9,12-13,20-22H2,1-5H3,(H,33,37)(H,34,38);13-16,25,28,36H,7-12,17-21H2,1-6H3,(H,31,37)(H,32,38)/t30-;28-/m00/s1
InChIKeyRJGKUFGXOONJFR-ZVIVLUEISA-N
MW1148.65 g/mol
LogP12.55
Rot. Bonds24

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

(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 165062077) has the molecular formula C62H93N9O8Si2 and a molecular weight of 1148.65 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;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate.

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;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate
PubChem CID165062077
Molecular FormulaC62H93N9O8Si2
Molecular Weight1148.65 g/mol
Exact Mass1147.67
IUPAC Name(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate
SMILESCc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCCO)C2CCCCC2)cc1.Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)Oc2ccccc2)C2CCCCC2)cc1
InChIInChI=1S/C32H44N4O4Si.C30H49N5O4Si/c1-23-29(24(2)36(35-23)22-39-20-21-41(3,4)5)25-16-18-27(19-17-25)33-31(37)30(26-12-8-6-9-13-26)34-32(38)40-28-14-10-7-11-15-28;1-22-27(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/h7,10-11,14-19,26,30H,6,8-9,12-13,20-22H2,1-5H3,(H,33,37)(H,34,38);13-16,25,28,36H,7-12,17-21H2,1-6H3,(H,31,37)(H,32,38)/t30-;28-/m00/s1
InChIKeyRJGKUFGXOONJFR-ZVIVLUEISA-N
XLogP12.55
TPSA203.20 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.65
LogP ≤ 512.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate 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;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate?
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;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate (CID 165062077) is (2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate.
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;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate?
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;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate is Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)N(C)CCCO)C2CCCCC2)cc1.Cc1nn(COCC[Si](C)(C)C)c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)Oc2ccccc2)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;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is RJGKUFGXOONJFR-ZVIVLUEISA-N. The full InChI is InChI=1S/C32H44N4O4Si.C30H49N5O4Si/c1-23-29(24(2)36(35-23)22-39-20-21-41(3,4)5)25-16-18-27(19-17-25)33-31(37)30(26-12-8-6-9-13-26)34-32(38)40-28-14-10-7-11-15-28;1-22-27(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/h7,10-11,14-19,26,30H,6,8-9,12-13,20-22H2,1-5H3,(H,33,37)(H,34,38);13-16,25,28,36H,7-12,17-21H2,1-6H3,(H,31,37)(H,32,38)/t30-;28-/m00/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;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate?
(2S)-2-cyclohexyl-N-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]phenyl]-2-[[3-hydroxypropyl(methyl)carbamoyl]amino]acetamide;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 1148.65 g/mol, XLogP of 12.55, 24 rotatable bonds, 5 hydrogen bond donors, and 12 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;phenyl N-[(1S)-1-cyclohexyl-2-[4-[3,5-dimethyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 165062077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).