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

C18H26N4O4S — CID 68887531

IUPAC1-(2-amino-4-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
SMILESCC(C)CC(N)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C18H26N4O4S/c1-12(2)8-14(19)18(24)21-7-5-15-17(21)16(23)10-22(15)27(25,26)11-13-4-3-6-20-9-13/h3-4,6,9,12,14-15,17H,5,7-8,10-11,19H2,1-2H3
InChIKeyQPCKZMPNVIWRMI-UHFFFAOYSA-N
MW394.50 g/mol
LogP0.14
Rot. Bonds6

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

1-(2-amino-4-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (PubChem CID 68887531) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-(2-amino-4-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one.

Molecular Properties

Compound Name1-(2-amino-4-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
PubChem CID68887531
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name1-(2-amino-4-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
SMILESCC(C)CC(N)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1
InChIInChI=1S/C18H26N4O4S/c1-12(2)8-14(19)18(24)21-7-5-15-17(21)16(23)10-22(15)27(25,26)11-13-4-3-6-20-9-13/h3-4,6,9,12,14-15,17H,5,7-8,10-11,19H2,1-2H3
InChIKeyQPCKZMPNVIWRMI-UHFFFAOYSA-N
XLogP0.14
TPSA113.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
(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
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
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
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
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
N-[4-methyl-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]-1-benzothiophene-2-carboxamide
CID 91045704
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
2-(2-methylpropyl)-4-morpholin-4-yl-1-[6-oxo-4-(pyridine-3-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione
CID 87613127
N-[4-methyl-1-oxo-1-[6-oxo-4-(pyridin-2-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 91582652

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-methylpentanoyl)-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-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (CID 68887531) is 1-(2-amino-4-methylpentanoyl)-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-methylpentanoyl)-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-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is CC(C)CC(N)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1.
What is the InChIKey of 1-(2-amino-4-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
The InChIKey is QPCKZMPNVIWRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-12(2)8-14(19)18(24)21-7-5-15-17(21)16(23)10-22(15)27(25,26)11-13-4-3-6-20-9-13/h3-4,6,9,12,14-15,17H,5,7-8,10-11,19H2,1-2H3.
What are the key properties of 1-(2-amino-4-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?
1-(2-amino-4-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one has a molecular weight of 394.50 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-methylpentanoyl)-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is sourced from PubChem (CID 68887531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).