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

C28H34N4O3 — CID 118754887

IUPACmethyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCc1ccc(CN2C[C@@H](NC(=O)Cc3c(C)nn(-c4ccccc4)c3C)C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C28H34N4O3/c1-5-21-11-13-22(14-12-21)17-31-18-23(15-26(31)28(34)35-4)29-27(33)16-25-19(2)30-32(20(25)3)24-9-7-6-8-10-24/h6-14,23,26H,5,15-18H2,1-4H3,(H,29,33)/t23-,26-/m0/s1
InChIKeyTVEXXZIJWJYUGD-OZXSUGGESA-N
MW474.61 g/mol
LogP3.53
Rot. Bonds8

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

methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 118754887) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID118754887
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Namemethyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCc1ccc(CN2C[C@@H](NC(=O)Cc3c(C)nn(-c4ccccc4)c3C)C[C@H]2C(=O)OC)cc1
InChIInChI=1S/C28H34N4O3/c1-5-21-11-13-22(14-12-21)17-31-18-23(15-26(31)28(34)35-4)29-27(33)16-25-19(2)30-32(20(25)3)24-9-7-6-8-10-24/h6-14,23,26H,5,15-18H2,1-4H3,(H,29,33)/t23-,26-/m0/s1
InChIKeyTVEXXZIJWJYUGD-OZXSUGGESA-N
XLogP3.53
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 118756486
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
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-ethylphenyl)acetamide
CID 99632483
[2-(4-ethylphenyl)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8629128
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 34050863
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9272967
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9377721
N-[(4-bromophenyl)methyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 25106227
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
N-(2,3-dihydro-1H-inden-1-yl)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 18103852
CID 89224809
CID 89224809

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate (CID 118754887) is methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate is CCc1ccc(CN2C[C@@H](NC(=O)Cc3c(C)nn(-c4ccccc4)c3C)C[C@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is TVEXXZIJWJYUGD-OZXSUGGESA-N. The full InChI is InChI=1S/C28H34N4O3/c1-5-21-11-13-22(14-12-21)17-31-18-23(15-26(31)28(34)35-4)29-27(33)16-25-19(2)30-32(20(25)3)24-9-7-6-8-10-24/h6-14,23,26H,5,15-18H2,1-4H3,(H,29,33)/t23-,26-/m0/s1.
What are the key properties of methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 474.61 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118754887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).