(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid

C34H32N2O4 — CID 146676243

IUPAC(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid
SMILESO=C(CC(c1ccccc1)c1ccccc1)N[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C34H32N2O4/c37-31(22-29(24-13-5-1-6-14-24)25-15-7-2-8-16-25)35-28-21-30(34(39)40)36(23-28)33(38)32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-30,32H,21-23H2,(H,35,37)(H,39,40)/t28-,30-/m0/s1
InChIKeyDEGYKHHABRCMGA-JDXGNMNLSA-N
MW532.64 g/mol
LogP5.21
Rot. Bonds9

About (2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid

(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid (PubChem CID 146676243) has the molecular formula C34H32N2O4 and a molecular weight of 532.64 g/mol. Its IUPAC name is (2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid
PubChem CID146676243
Molecular FormulaC34H32N2O4
Molecular Weight532.64 g/mol
Exact Mass532.24
IUPAC Name(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid
SMILESO=C(CC(c1ccccc1)c1ccccc1)N[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C34H32N2O4/c37-31(22-29(24-13-5-1-6-14-24)25-15-7-2-8-16-25)35-28-21-30(34(39)40)36(23-28)33(38)32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-30,32H,21-23H2,(H,35,37)(H,39,40)/t28-,30-/m0/s1
InChIKeyDEGYKHHABRCMGA-JDXGNMNLSA-N
XLogP5.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylic acid;methane;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-(2-phenylethylamino)pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160947107
1-(2-aminoacetyl)-4-[(2-phenylacetyl)amino]pyrrolidine-2-carboxylic acid
CID 67392649
methyl (4S)-1-(2,2-diphenylacetyl)-4-[[(E)-3-phenylprop-2-enoyl]amino]pyrrolidine-2-carboxylate
CID 129035864
N-(2-methylpiperidin-4-yl)-3,3-diphenylpropanamide
CID 120598997
(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18596069
N-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3,3-diphenylpropanamide
CID 7546964
(4S)-4-benzamido-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 102449185
ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
lithium;(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylic acid;methyl (2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]pyrrolidine-2-carboxylate;hydroxide;hydrate
CID 160578062
(2S,4S)-1-(2,2-diphenylacetyl)-4-[2-(2-fluorophenoxy)ethyl-methylamino]pyrrolidine-2-carboxylic acid
CID 138374623
(2S,4S)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid;(2S,4R)-1-(2,2-diphenylacetyl)-4-[methyl(propyl)amino]piperidine-2-carboxylic acid
CID 159138030
(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 53353580

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid (CID 146676243) is (2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid is O=C(CC(c1ccccc1)c1ccccc1)N[C@H]1C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid?
The InChIKey is DEGYKHHABRCMGA-JDXGNMNLSA-N. The full InChI is InChI=1S/C34H32N2O4/c37-31(22-29(24-13-5-1-6-14-24)25-15-7-2-8-16-25)35-28-21-30(34(39)40)36(23-28)33(38)32(26-17-9-3-10-18-26)27-19-11-4-12-20-27/h1-20,28-30,32H,21-23H2,(H,35,37)(H,39,40)/t28-,30-/m0/s1.
What are the key properties of (2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid has a molecular weight of 532.64 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2,2-diphenylacetyl)-4-(3,3-diphenylpropanoylamino)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146676243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).