(2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide

C28H29N3O2 — CID 131725527

IUPAC(2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1cccc(NC(=O)N2CC(=Cc3ccccc3)C[C@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C28H29N3O2/c1-21-10-9-15-25(16-21)29-28(33)31-20-24(17-22-11-5-3-6-12-22)18-26(31)27(32)30(2)19-23-13-7-4-8-14-23/h3-17,26H,18-20H2,1-2H3,(H,29,33)/t26-/m0/s1
InChIKeyVYULFYVNZYBADO-SANMLTNESA-N
MW439.56 g/mol
LogP5.34
Rot. Bonds5

About (2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide

(2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide (PubChem CID 131725527) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
PubChem CID131725527
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide
SMILESCc1cccc(NC(=O)N2CC(=Cc3ccccc3)C[C@H]2C(=O)N(C)Cc2ccccc2)c1
InChIInChI=1S/C28H29N3O2/c1-21-10-9-15-25(16-21)29-28(33)31-20-24(17-22-11-5-3-6-12-22)18-26(31)27(32)30(2)19-23-13-7-4-8-14-23/h3-17,26H,18-20H2,1-2H3,(H,29,33)/t26-/m0/s1
InChIKeyVYULFYVNZYBADO-SANMLTNESA-N
XLogP5.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-benzyl-3-N-methyl-1-N-(3-methylphenyl)benzene-1,3-dicarboxamide
CID 109054531
6-N-benzyl-6-N-methyl-2-N-(3-methylphenyl)pyridine-2,6-dicarboxamide
CID 109097681
3-N-benzyl-3-N-cyclopropyl-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 55820118
(3R)-2-N-(3-methylphenyl)-3-N,3-N-dipentyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxamide
CID 54369884
1-N-benzyl-2-N-(3-bromophenyl)-1-N-methylcyclopropane-1,2-dicarboxamide
CID 109135850
1-[(4-ethylphenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 27868172
1-[(4-bromophenyl)methyl]-1-methyl-3-(3-methylphenyl)urea
CID 31770987
1-[[4-(aminomethyl)phenyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 60921949
(3S,4R)-3,4-dihydroxy-N-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 79411041
1-methyl-3-(3-methylphenyl)-1-[(4-methylsulfanylphenyl)methyl]urea
CID 27868795
4-[2-[benzyl(methyl)carbamoyl]-4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 42673346
1-benzyl-3-(3-methylphenyl)-1-propan-2-ylurea
CID 51295493

Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide (CID 131725527) is (2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide is Cc1cccc(NC(=O)N2CC(=Cc3ccccc3)C[C@H]2C(=O)N(C)Cc2ccccc2)c1.
What is the InChIKey of (2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is VYULFYVNZYBADO-SANMLTNESA-N. The full InChI is InChI=1S/C28H29N3O2/c1-21-10-9-15-25(16-21)29-28(33)31-20-24(17-22-11-5-3-6-12-22)18-26(31)27(32)30(2)19-23-13-7-4-8-14-23/h3-17,26H,18-20H2,1-2H3,(H,29,33)/t26-/m0/s1.
What are the key properties of (2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide?
(2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 439.56 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-benzyl-4-benzylidene-2-N-methyl-1-N-(3-methylphenyl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 131725527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).