methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate

C29H38N4O3 — CID 118757610

IUPACmethyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate
SMILESC=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)Cc3c(C)nn(-c4ccccc4)c3C)C[C@H]2C(=O)OC)CC1
InChIInChI=1S/C29H38N4O3/c1-19(2)23-13-11-22(12-14-23)17-32-18-24(15-27(32)29(35)36-5)30-28(34)16-26-20(3)31-33(21(26)4)25-9-7-6-8-10-25/h6-11,23-24,27H,1,12-18H2,2-5H3,(H,30,34)/t23-,24-,27+/m1/s1
InChIKeyUUVSHASMWRQVCX-OASJLCFRSA-N
MW490.65 g/mol
LogP4.07
Rot. Bonds8

About methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 118757610) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID118757610
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Namemethyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate
SMILESC=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)Cc3c(C)nn(-c4ccccc4)c3C)C[C@H]2C(=O)OC)CC1
InChIInChI=1S/C29H38N4O3/c1-19(2)23-13-11-22(12-14-23)17-32-18-24(15-27(32)29(35)36-5)30-28(34)16-26-20(3)31-33(21(26)4)25-9-7-6-8-10-25/h6-11,23-24,27H,1,12-18H2,2-5H3,(H,30,34)/t23-,24-,27+/m1/s1
InChIKeyUUVSHASMWRQVCX-OASJLCFRSA-N
XLogP4.07
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754887
methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 118756486
N-(2,3-dihydro-1H-inden-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 18103852
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9272967
N'-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]cyclohexanecarbohydrazide
CID 9327240
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(4-methoxypiperidin-1-yl)ethanone
CID 56810569
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-prop-2-ynylacetamide
CID 46418937
N-cyclopentyl-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 46489384
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 39967848
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1R)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]acetamide
CID 99755071
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143283
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9377721

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate (CID 118757610) is methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate is C=C(C)[C@@H]1CC=C(CN2C[C@H](NC(=O)Cc3c(C)nn(-c4ccccc4)c3C)C[C@H]2C(=O)OC)CC1.
What is the InChIKey of methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is UUVSHASMWRQVCX-OASJLCFRSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-19(2)23-13-11-22(12-14-23)17-32-18-24(15-27(32)29(35)36-5)30-28(34)16-26-20(3)31-33(21(26)4)25-9-7-6-8-10-25/h6-11,23-24,27H,1,12-18H2,2-5H3,(H,30,34)/t23-,24-,27+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 490.65 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118757610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).