propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate

C30H34N2O3 — CID 57387242

IUPACpropan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H34N2O3/c1-23(2)35-30(34)27-19-12-20-32(27)29(33)28(26-17-10-5-11-18-26)31(21-24-13-6-3-7-14-24)22-25-15-8-4-9-16-25/h3-11,13-18,23,27-28H,12,19-22H2,1-2H3/t27-,28+/m0/s1
InChIKeyQDUJKAPHPMAFTJ-WUFINQPMSA-N
MW470.61 g/mol
LogP5.37
Rot. Bonds9

About propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate

propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate (PubChem CID 57387242) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
PubChem CID57387242
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Namepropan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H34N2O3/c1-23(2)35-30(34)27-19-12-20-32(27)29(33)28(26-17-10-5-11-18-26)31(21-24-13-6-3-7-14-24)22-25-15-8-4-9-16-25/h3-11,13-18,23,27-28H,12,19-22H2,1-2H3/t27-,28+/m0/s1
InChIKeyQDUJKAPHPMAFTJ-WUFINQPMSA-N
XLogP5.37
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 57386993
propyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 57386995
1-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61186053
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
tert-butyl (2S)-2-[benzyl(propan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 110677872
1-(2-benzoylpyrrolidin-1-yl)-2-(dimethylamino)-2-phenylethanone
CID 110607613
methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 54322299
methyl (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxylate
CID 139928671
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(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
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
propan-2-yl (2R)-1-acetylpyrrolidine-2-carboxylate
CID 131843971

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate (CID 57387242) is propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate is CC(C)OC(=O)[C@@H]1CCCN1C(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
The InChIKey is QDUJKAPHPMAFTJ-WUFINQPMSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-23(2)35-30(34)27-19-12-20-32(27)29(33)28(26-17-10-5-11-18-26)31(21-24-13-6-3-7-14-24)22-25-15-8-4-9-16-25/h3-11,13-18,23,27-28H,12,19-22H2,1-2H3/t27-,28+/m0/s1.
What are the key properties of propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 470.61 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57387242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).