methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate

C35H46N4O6 — CID 118568873

IUPACmethyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(CC2CCCCC2)n1
InChIInChI=1S/C35H46N4O6/c1-24(2)18-27(19-32(40)36-21-33(41)44-4)37-35(42)28-20-29(39(38-28)22-25-12-7-5-8-13-25)34-30(43-3)16-11-17-31(34)45-23-26-14-9-6-10-15-26/h6,9-11,14-17,20,24-25,27H,5,7-8,12-13,18-19,21-23H2,1-4H3,(H,36,40)(H,37,42)/t27-/m0/s1
InChIKeySRQDCCZOCVLGFD-MHZLTWQESA-N
MW618.78 g/mol
LogP5.54
Rot. Bonds15

About methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate

methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate (PubChem CID 118568873) has the molecular formula C35H46N4O6 and a molecular weight of 618.78 g/mol. Its IUPAC name is methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
PubChem CID118568873
Molecular FormulaC35H46N4O6
Molecular Weight618.78 g/mol
Exact Mass618.34
IUPAC Namemethyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
SMILESCOC(=O)CNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(CC2CCCCC2)n1
InChIInChI=1S/C35H46N4O6/c1-24(2)18-27(19-32(40)36-21-33(41)44-4)37-35(42)28-20-29(39(38-28)22-25-12-7-5-8-13-25)34-30(43-3)16-11-17-31(34)45-23-26-14-9-6-10-15-26/h6,9-11,14-17,20,24-25,27H,5,7-8,12-13,18-19,21-23H2,1-4H3,(H,36,40)(H,37,42)/t27-/m0/s1
InChIKeySRQDCCZOCVLGFD-MHZLTWQESA-N
XLogP5.54
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate (CID 118568873) is methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate is COC(=O)CNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OCc2ccccc2)n(CC2CCCCC2)n1.
What is the InChIKey of methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate?
The InChIKey is SRQDCCZOCVLGFD-MHZLTWQESA-N. The full InChI is InChI=1S/C35H46N4O6/c1-24(2)18-27(19-32(40)36-21-33(41)44-4)37-35(42)28-20-29(39(38-28)22-25-12-7-5-8-13-25)34-30(43-3)16-11-17-31(34)45-23-26-14-9-6-10-15-26/h6,9-11,14-17,20,24-25,27H,5,7-8,12-13,18-19,21-23H2,1-4H3,(H,36,40)(H,37,42)/t27-/m0/s1.
What are the key properties of methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate?
methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate has a molecular weight of 618.78 g/mol, XLogP of 5.54, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate is sourced from PubChem (CID 118568873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).