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

C27H32N4O4 — CID 118756486

IUPACmethyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)CN1Cc1cccc(OC)c1
InChIInChI=1S/C27H32N4O4/c1-18-24(19(2)31(29-18)22-10-6-5-7-11-22)15-26(32)28-21-14-25(27(33)35-4)30(17-21)16-20-9-8-12-23(13-20)34-3/h5-13,21,25H,14-17H2,1-4H3,(H,28,32)/t21-,25+/m1/s1
InChIKeyXDTCURIGUXIGOP-BWKNWUBXSA-N
MW476.58 g/mol
LogP2.97
Rot. Bonds8

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

methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 118756486) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID118756486
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Namemethyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)CN1Cc1cccc(OC)c1
InChIInChI=1S/C27H32N4O4/c1-18-24(19(2)31(29-18)22-10-6-5-7-11-22)15-26(32)28-21-14-25(27(33)35-4)30(17-21)16-20-9-8-12-23(13-20)34-3/h5-13,21,25H,14-17H2,1-4H3,(H,28,32)/t21-,25+/m1/s1
InChIKeyXDTCURIGUXIGOP-BWKNWUBXSA-N
XLogP2.97
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]pyrrolidine-2-carboxylate
CID 118757610
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9377721
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 34050863
methyl (2S,4R)-4-[[3-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-1-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxylate
CID 26316285
methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
CID 89224809
CID 89224809
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9478159
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9272967
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943
(2S,4R)-1-benzyl-4-[(3-methoxyphenyl)methylamino]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 126465083
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide
CID 9293252

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 118756486) is methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)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-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)CN1Cc1cccc(OC)c1.
What is the InChIKey of methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is XDTCURIGUXIGOP-BWKNWUBXSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-18-24(19(2)31(29-18)22-10-6-5-7-11-22)15-26(32)28-21-14-25(27(33)35-4)30(17-21)16-20-9-8-12-23(13-20)34-3/h5-13,21,25H,14-17H2,1-4H3,(H,28,32)/t21-,25+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118756486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).