N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide

C27H33N3O3S — CID 42541591

IUPACN-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
SMILESCSc1ccc(C[C@]2(CCC(=O)N(Cc3ccccc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)cc1
InChIInChI=1S/C27H33N3O3S/c1-34-23-10-7-20(8-11-23)17-27(15-13-25(32)29-27)16-14-26(33)30(18-21-5-3-2-4-6-21)19-22-9-12-24(31)28-22/h2-8,10-11,22H,9,12-19H2,1H3,(H,28,31)(H,29,32)/t22-,27+/m0/s1
InChIKeyRGNKSDNMLMQYTI-WXVAWEFUSA-N
MW479.65 g/mol
LogP3.69
Rot. Bonds10

About N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide

N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide (PubChem CID 42541591) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
PubChem CID42541591
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC NameN-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
SMILESCSc1ccc(C[C@]2(CCC(=O)N(Cc3ccccc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)cc1
InChIInChI=1S/C27H33N3O3S/c1-34-23-10-7-20(8-11-23)17-27(15-13-25(32)29-27)16-14-26(33)30(18-21-5-3-2-4-6-21)19-22-9-12-24(31)28-22/h2-8,10-11,22H,9,12-19H2,1H3,(H,28,31)(H,29,32)/t22-,27+/m0/s1
InChIKeyRGNKSDNMLMQYTI-WXVAWEFUSA-N
XLogP3.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.65
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-3-[2-[(3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
CID 45172145
N-(2,3-dihydro-1H-inden-2-yl)-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45241782
N-methyl-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(quinoxalin-6-ylmethyl)propanamide
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3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide
CID 42406204
(5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 29152960
3-[2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methyl-N-[(4-methylphenyl)methyl]propanamide
CID 45168528
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42463618
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-N-methylpropanamide
CID 26277066
N-benzyl-3-(2-benzyl-5-oxopyrrolidin-2-yl)propanamide
CID 45238839
N-[[(1R)-2,2-dimethyl-1-phenylcyclopropyl]methyl]-3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-methylpropanamide
CID 26320621
N-[(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-3-[(2S)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42499256
N-methyl-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]-N-(1H-pyrazol-5-ylmethyl)propanamide
CID 42471156

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide?
The IUPAC name of N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide (CID 42541591) is N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide.
What is the SMILES notation for N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide?
The canonical SMILES for N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide is CSc1ccc(C[C@]2(CCC(=O)N(Cc3ccccc3)C[C@@H]3CCC(=O)N3)CCC(=O)N2)cc1.
What is the InChIKey of N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide?
The InChIKey is RGNKSDNMLMQYTI-WXVAWEFUSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-34-23-10-7-20(8-11-23)17-27(15-13-25(32)29-27)16-14-26(33)30(18-21-5-3-2-4-6-21)19-22-9-12-24(31)28-22/h2-8,10-11,22H,9,12-19H2,1H3,(H,28,31)(H,29,32)/t22-,27+/m0/s1.
What are the key properties of N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide?
N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide has a molecular weight of 479.65 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide is sourced from PubChem (CID 42541591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).