(3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H26N4O3S — CID 72850002

IUPAC(3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCCSc1ncc(CN2C[C@@H]3CN(C(C)=O)C[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H26N4O3S/c1-3-4-5-26-17-19-6-14(7-20-17)8-21-9-15-10-22(13(2)23)12-18(15,11-21)16(24)25/h6-7,15H,3-5,8-12H2,1-2H3,(H,24,25)/t15-,18-/m1/s1
InChIKeyJNJJWCCXOCUIIY-CRAIPNDOSA-N
MW378.50 g/mol
LogP1.73
Rot. Bonds7

About (3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72850002) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is (3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72850002
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name(3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCCSc1ncc(CN2C[C@@H]3CN(C(C)=O)C[C@]3(C(=O)O)C2)cn1
InChIInChI=1S/C18H26N4O3S/c1-3-4-5-26-17-19-6-14(7-20-17)8-21-9-15-10-22(13(2)23)12-18(15,11-21)16(24)25/h6-7,15H,3-5,8-12H2,1-2H3,(H,24,25)/t15-,18-/m1/s1
InChIKeyJNJJWCCXOCUIIY-CRAIPNDOSA-N
XLogP1.73
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72850002) is (3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCCCSc1ncc(CN2C[C@@H]3CN(C(C)=O)C[C@]3(C(=O)O)C2)cn1.
What is the InChIKey of (3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is JNJJWCCXOCUIIY-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-3-4-5-26-17-19-6-14(7-20-17)8-21-9-15-10-22(13(2)23)12-18(15,11-21)16(24)25/h6-7,15H,3-5,8-12H2,1-2H3,(H,24,25)/t15-,18-/m1/s1.
What are the key properties of (3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 378.50 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-acetyl-2-[(2-butylsulfanylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72850002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).