(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide

C24H27N3O6 — CID 66645053

IUPAC(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cc(CN2C(=O)CC[C@H]2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc(OC)c1
InChIInChI=1S/C24H27N3O6/c1-32-17-10-16(11-18(13-17)33-2)14-27-20(8-9-21(27)28)24(31)26-19(22(29)23(25)30)12-15-6-4-3-5-7-15/h3-7,10-11,13,19-20H,8-9,12,14H2,1-2H3,(H2,25,30)(H,26,31)/t19?,20-/m0/s1
InChIKeyNUXJKNJOOMVHOZ-ANYOKISRSA-N
MW453.50 g/mol
LogP0.98
Rot. Bonds10

About (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 66645053) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID66645053
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1cc(CN2C(=O)CC[C@H]2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc(OC)c1
InChIInChI=1S/C24H27N3O6/c1-32-17-10-16(11-18(13-17)33-2)14-27-20(8-9-21(27)28)24(31)26-19(22(29)23(25)30)12-15-6-4-3-5-7-15/h3-7,10-11,13,19-20H,8-9,12,14H2,1-2H3,(H2,25,30)(H,26,31)/t19?,20-/m0/s1
InChIKeyNUXJKNJOOMVHOZ-ANYOKISRSA-N
XLogP0.98
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-1-benzyl-6-oxopiperidine-2-carboxamide
CID 66644739
(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 66644849
(2S)-2-[[(2R)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12043818
1-benzyl-N-[3,4-dioxo-1-phenyl-4-(propan-2-yloxyamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 53257551
4-[(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 102022444
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-phenylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094975
1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 174760187
(2R)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67094848
(2R)-1-benzyl-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 7101898
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554
(2S)-1-benzyl-N-[4-[methyl(oxolan-2-yl)amino]-3,4-dioxo-1-phenylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095225
(2S)-1-benzyl-N-[3,4-dioxo-1-phenyl-4-(2-pyridin-2-ylethylamino)butan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 67095100

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide (CID 66645053) is (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide is COc1cc(CN2C(=O)CC[C@H]2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc(OC)c1.
What is the InChIKey of (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is NUXJKNJOOMVHOZ-ANYOKISRSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-32-17-10-16(11-18(13-17)33-2)14-27-20(8-9-21(27)28)24(31)26-19(22(29)23(25)30)12-15-6-4-3-5-7-15/h3-7,10-11,13,19-20H,8-9,12,14H2,1-2H3,(H2,25,30)(H,26,31)/t19?,20-/m0/s1.
What are the key properties of (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 453.50 g/mol, XLogP of 0.98, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-[(3,5-dimethoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 66645053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).