(2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide

C22H27N3O2 — CID 59895171

IUPAC(2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide
SMILESCCC(=O)N[C@@H]1C[C@@H](C(=O)Nc2ccc(Cc3ccccc3)cc2)N(C)C1
InChIInChI=1S/C22H27N3O2/c1-3-21(26)23-19-14-20(25(2)15-19)22(27)24-18-11-9-17(10-12-18)13-16-7-5-4-6-8-16/h4-12,19-20H,3,13-15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20+/m1/s1
InChIKeyUSNFPTVYNVMTGM-UXHICEINSA-N
MW365.48 g/mol
LogP2.81
Rot. Bonds6

About (2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide

(2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide (PubChem CID 59895171) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide
PubChem CID59895171
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide
SMILESCCC(=O)N[C@@H]1C[C@@H](C(=O)Nc2ccc(Cc3ccccc3)cc2)N(C)C1
InChIInChI=1S/C22H27N3O2/c1-3-21(26)23-19-14-20(25(2)15-19)22(27)24-18-11-9-17(10-12-18)13-16-7-5-4-6-8-16/h4-12,19-20H,3,13-15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20+/m1/s1
InChIKeyUSNFPTVYNVMTGM-UXHICEINSA-N
XLogP2.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[(4-benzylphenyl)carbamoyl]-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyrrolidine-1-carboxylate
CID 70174801
N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide
CID 21341761
(2S,4S)-4-(3-benzylsulfanylpropanoylamino)-N-ethyl-1-methylpyrrolidine-2-carboxamide
CID 72921123
1-methyl-4-[2-(methylamino)ethylsulfanylamino]-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 21341644
N-ethyl-1-methyl-4-[[2-[(4-methylphenyl)methyl]benzoyl]amino]pyrrolidine-2-carboxamide
CID 156607252
(2S,4R)-4-[(2-aminoacetyl)amino]-N-(4-benzylphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70176445
(2S,4R)-4-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]-1-methyl-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 59895217
4-[(2-hydroxy-4-phenylbutanoyl)amino]-1-[1-methyl-4-(propanoylamino)piperidine-2-carbonyl]-N-quinolin-3-ylpyrrolidine-2-carboxamide
CID 21341701
ethane;2-phenyl-N-[4-[[4-[(2-phenylacetyl)amino]phenyl]methyl]phenyl]acetamide
CID 123587423
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 42436955
1-benzyl-N-(4-ethylphenyl)-5-oxopyrrolidine-2-carboxamide
CID 110387648
1-(4-benzylphenyl)-3-methylurea
CID 145326557

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide (CID 59895171) is (2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide is CCC(=O)N[C@@H]1C[C@@H](C(=O)Nc2ccc(Cc3ccccc3)cc2)N(C)C1.
What is the InChIKey of (2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide?
The InChIKey is USNFPTVYNVMTGM-UXHICEINSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-21(26)23-19-14-20(25(2)15-19)22(27)24-18-11-9-17(10-12-18)13-16-7-5-4-6-8-16/h4-12,19-20H,3,13-15H2,1-2H3,(H,23,26)(H,24,27)/t19-,20+/m1/s1.
What are the key properties of (2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide?
(2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(4-benzylphenyl)-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59895171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).