ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate

C20H24N4O4 — CID 99800978

IUPACethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)[C@H]2CCCN2C(=O)Cc2ccccc2)n1C
InChIInChI=1S/C20H24N4O4/c1-3-28-19(27)16-13-21-20(23(16)2)22-18(26)15-10-7-11-24(15)17(25)12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3,(H,21,22,26)/t15-/m1/s1
InChIKeyDFWRNKVWKHUKAD-OAHLLOKOSA-N
MW384.44 g/mol
LogP1.77
Rot. Bonds6

About ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate

ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate (PubChem CID 99800978) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate
PubChem CID99800978
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Nameethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)[C@H]2CCCN2C(=O)Cc2ccccc2)n1C
InChIInChI=1S/C20H24N4O4/c1-3-28-19(27)16-13-21-20(23(16)2)22-18(26)15-10-7-11-24(15)17(25)12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3,(H,21,22,26)/t15-/m1/s1
InChIKeyDFWRNKVWKHUKAD-OAHLLOKOSA-N
XLogP1.77
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]propanoate
CID 10496803
N-(4-methyl-1,3-thiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47717847
N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47923867
(2S)-N-(2-hydroxyphenyl)-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95216209
(2R)-N-cycloheptyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 95190248
N-cyclopropyl-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47164597
(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 53326825
N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 47889480
(2S)-1-[2-(6-methyl-3-pyridinyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119364937
N-[4-[2-(dimethylamino)ethyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 136523262
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
pentyl 1-(2-phenylacetyl)pyrrolidine-2-carboxylate
CID 91695537

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate (CID 99800978) is ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate is CCOC(=O)c1cnc(NC(=O)[C@H]2CCCN2C(=O)Cc2ccccc2)n1C.
What is the InChIKey of ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate?
The InChIKey is DFWRNKVWKHUKAD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-3-28-19(27)16-13-21-20(23(16)2)22-18(26)15-10-7-11-24(15)17(25)12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,3,7,10-12H2,1-2H3,(H,21,22,26)/t15-/m1/s1.
What are the key properties of ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate?
ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]imidazole-4-carboxylate is sourced from PubChem (CID 99800978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).