(2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one

C38H44N2O — CID 126641412

IUPAC(2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one
SMILESCC(C)[C@H](CC(Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C38H44N2O/c1-30(2)37(38(41)39-24-12-13-25-39)27-36(26-31-20-22-35(23-21-31)34-18-10-5-11-19-34)40(28-32-14-6-3-7-15-32)29-33-16-8-4-9-17-33/h3-11,14-23,30,36-37H,12-13,24-29H2,1-2H3/t36?,37-/m0/s1
InChIKeyKKRLENODCYUXOJ-RWXFGYRSSA-N
MW544.78 g/mol
LogP8.25
Rot. Bonds12

About (2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one

(2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one (PubChem CID 126641412) has the molecular formula C38H44N2O and a molecular weight of 544.78 g/mol. Its IUPAC name is (2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name(2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one
PubChem CID126641412
Molecular FormulaC38H44N2O
Molecular Weight544.78 g/mol
Exact Mass544.35
IUPAC Name(2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one
SMILESCC(C)[C@H](CC(Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C38H44N2O/c1-30(2)37(38(41)39-24-12-13-25-39)27-36(26-31-20-22-35(23-21-31)34-18-10-5-11-19-34)40(28-32-14-6-3-7-15-32)29-33-16-8-4-9-17-33/h3-11,14-23,30,36-37H,12-13,24-29H2,1-2H3/t36?,37-/m0/s1
InChIKeyKKRLENODCYUXOJ-RWXFGYRSSA-N
XLogP8.25
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,4S)-4-(dibenzylamino)-N,2-dimethyl-N-[(1R)-1-phenylethyl]-5-(4-phenylphenyl)pentanamide
CID 126622329
3-methyl-2-[(4-phenylphenyl)methyl]butanoic acid
CID 116930683
1-(2-benzyl-3-methylbutanoyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168430
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
2-[3-aminopropyl(benzyl)amino]-1-pyrrolidin-1-ylpropan-1-one
CID 107367919
1-(azepan-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107019625
(4S)-4-(dibenzylamino)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-5-(4-phenylphenyl)pentanamide
CID 145264220
1-(3-aminopiperidin-1-yl)-2-benzyl-3-methylbutan-1-one;hydrochloride
CID 119378254
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-2-phenylacetamide
CID 110351358
N-[(2S)-1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9036546
2-methyl-1-(3-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 110355924
(2S)-1-(azetidin-1-yl)-2-hydroxy-3-phenylpropan-1-one
CID 15172767

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of (2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one (CID 126641412) is (2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for (2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for (2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one is CC(C)[C@H](CC(Cc1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of (2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one?
The InChIKey is KKRLENODCYUXOJ-RWXFGYRSSA-N. The full InChI is InChI=1S/C38H44N2O/c1-30(2)37(38(41)39-24-12-13-25-39)27-36(26-31-20-22-35(23-21-31)34-18-10-5-11-19-34)40(28-32-14-6-3-7-15-32)29-33-16-8-4-9-17-33/h3-11,14-23,30,36-37H,12-13,24-29H2,1-2H3/t36?,37-/m0/s1.
What are the key properties of (2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one?
(2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one has a molecular weight of 544.78 g/mol, XLogP of 8.25, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(dibenzylamino)-5-(4-phenylphenyl)-2-propan-2-yl-1-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 126641412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).