1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

C31H34N4O2 — CID 143971236

IUPAC1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(C#Cc2ccc(NC(=O)C3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)cc2)cc1
InChIInChI=1S/C31H34N4O2/c1-33(2)27-20-16-24(17-21-27)13-12-23-14-18-26(19-15-23)32-30(36)28-11-8-22-35(28)31(37)29(34(3)4)25-9-6-5-7-10-25/h5-7,9-10,14-21,28-29H,8,11,22H2,1-4H3,(H,32,36)/t28?,29-/m1/s1
InChIKeySHHSTWAPLPYDOS-YPJJGMIRSA-N
MW494.64 g/mol
LogP4.38
Rot. Bonds6

About 1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide

1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 143971236) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID143971236
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide
SMILESCN(C)c1ccc(C#Cc2ccc(NC(=O)C3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)cc2)cc1
InChIInChI=1S/C31H34N4O2/c1-33(2)27-20-16-24(17-21-27)13-12-23-14-18-26(19-15-23)32-30(36)28-11-8-22-35(28)31(37)29(34(3)4)25-9-6-5-7-10-25/h5-7,9-10,14-21,28-29H,8,11,22H2,1-4H3,(H,32,36)/t28?,29-/m1/s1
InChIKeySHHSTWAPLPYDOS-YPJJGMIRSA-N
XLogP4.38
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 118691640
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768646
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 46927909
[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68765137
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(1R)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]cyclopentanecarbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 59540313
(2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 158155013
1-(2-benzoylpyrrolidin-1-yl)-2-(dimethylamino)-2-phenylethanone
CID 110607613
1-[(2R)-2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 91547840
(2S)-N-[4-[5-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]-1-[(2R)-3-methyl-2-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 118348649
(2S)-1-acetyl-N-[4-[3-bromo-5-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66697416
[(1R)-2-[(2S)-2-[[4-[5-[[1-[2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-propan-2-ylcarbamic acid
CID 118340361
tert-butyl (2R)-2-[[4-(2-phenylethynyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 143190861

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide (CID 143971236) is 1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is CN(C)c1ccc(C#Cc2ccc(NC(=O)C3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)cc2)cc1.
What is the InChIKey of 1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is SHHSTWAPLPYDOS-YPJJGMIRSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-33(2)27-20-16-24(17-21-27)13-12-23-14-18-26(19-15-23)32-30(36)28-11-8-22-35(28)31(37)29(34(3)4)25-9-6-5-7-10-25/h5-7,9-10,14-21,28-29H,8,11,22H2,1-4H3,(H,32,36)/t28?,29-/m1/s1.
What are the key properties of 1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide?
1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 494.64 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-(dimethylamino)phenyl]ethynyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143971236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).