1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one

C19H28N4O4S — CID 68890848

IUPAC1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
SMILESCC(C)(C)CC(N)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C19H28N4O4S/c1-19(2,3)9-14(20)18(25)22-8-6-15-17(22)16(24)11-23(15)28(26,27)12-13-5-4-7-21-10-13/h4-5,7,10,14-15,17H,6,8-9,11-12,20H2,1-3H3
InChIKeyNTJJIMHTQIHXJS-UHFFFAOYSA-N
MW408.52 g/mol
LogP0.53
Rot. Bonds5

About 1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one

1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (PubChem CID 68890848) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one.

Molecular Properties

Compound Name1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
PubChem CID68890848
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
SMILESCC(C)(C)CC(N)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C19H28N4O4S/c1-19(2,3)9-14(20)18(25)22-8-6-15-17(22)16(24)11-23(15)28(26,27)12-13-5-4-7-21-10-13/h4-5,7,10,14-15,17H,6,8-9,11-12,20H2,1-3H3
InChIKeyNTJJIMHTQIHXJS-UHFFFAOYSA-N
XLogP0.53
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-amino-4-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
CID 68887531
1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]cyclohexane-1-carboxamide
CID 68891512
N-[1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-4-(trifluoromethyl)benzamide
CID 68887527
4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione
CID 68888290
1-benzofuran-2-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
CID 68888715
1,3-benzodioxol-5-yl N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
CID 68893468
(3-methyl-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]carbamate
CID 68890474
N-[4,4-dimethyl-1-oxo-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]furan-3-carboxamide
CID 91221118
1-[2-amino-3-(4-fluorophenyl)propanoyl]-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
CID 68890846
thieno[3,2-b]thiophen-5-yl N-[1-oxo-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-thiophen-2-ylpropan-2-yl]carbamate
CID 68891313
benzyl N-[1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)pentan-2-yl]carbamate
CID 68887807
4-tert-butyl-N-[3-(3-hydroxyphenyl)-1-oxo-1-(6-oxo-4-pyridin-3-ylsulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)propan-2-yl]benzamide
CID 68889628

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
The IUPAC name of 1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (CID 68890848) is 1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one.
What is the SMILES notation for 1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
The canonical SMILES for 1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is CC(C)(C)CC(N)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1.
What is the InChIKey of 1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
The InChIKey is NTJJIMHTQIHXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-19(2,3)9-14(20)18(25)22-8-6-15-17(22)16(24)11-23(15)28(26,27)12-13-5-4-7-21-10-13/h4-5,7,10,14-15,17H,6,8-9,11-12,20H2,1-3H3.
What are the key properties of 1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one has a molecular weight of 408.52 g/mol, XLogP of 0.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,4-dimethylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is sourced from PubChem (CID 68890848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).