N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide

C28H28N2O4 — CID 42371762

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
SMILESO=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H28N2O4/c31-26(29-18-21-8-11-24-25(16-21)34-19-33-24)12-14-28(15-13-27(32)30-28)17-20-6-9-23(10-7-20)22-4-2-1-3-5-22/h1-11,16H,12-15,17-19H2,(H,29,31)(H,30,32)/t28-/m1/s1
InChIKeyYCPZOJVFQAPFEI-MUUNZHRXSA-N
MW456.54 g/mol
LogP4.37
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide (PubChem CID 42371762) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
PubChem CID42371762
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide
SMILESO=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C28H28N2O4/c31-26(29-18-21-8-11-24-25(16-21)34-19-33-24)12-14-28(15-13-27(32)30-28)17-20-6-9-23(10-7-20)22-4-2-1-3-5-22/h1-11,16H,12-15,17-19H2,(H,29,31)(H,30,32)/t28-/m1/s1
InChIKeyYCPZOJVFQAPFEI-MUUNZHRXSA-N
XLogP4.37
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2S)-2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 26341331
3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[3-(benzotriazol-1-yl)propyl]propanamide
CID 56860383
N-[(4-fluorophenyl)methyl]-3-[(2R)-2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
CID 26278897
3-[(2R)-5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]propanamide
CID 42429502
3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
CID 135907220
5-(1,3-benzodioxol-5-ylmethyl)-5-ethylpyrrolidin-2-one
CID 104687565
3-[2-[3-[(4-chlorophenyl)methylamino]-3-oxopropyl]-5-oxopyrrolidin-2-yl]propanoic acid
CID 91786804
3-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide;hydrochloride
CID 51051992
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-phenylbenzoate
CID 2373982
3-[(2S)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 42453177
3-[(2R)-2-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 42168999
N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 5156989

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide (CID 42371762) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide is O=C(CC[C@]1(Cc2ccc(-c3ccccc3)cc2)CCC(=O)N1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide?
The InChIKey is YCPZOJVFQAPFEI-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H28N2O4/c31-26(29-18-21-8-11-24-25(16-21)34-19-33-24)12-14-28(15-13-27(32)30-28)17-20-6-9-23(10-7-20)22-4-2-1-3-5-22/h1-11,16H,12-15,17-19H2,(H,29,31)(H,30,32)/t28-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide has a molecular weight of 456.54 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl]propanamide is sourced from PubChem (CID 42371762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).