[(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

C29H39N5O3S — CID 46225514

IUPAC[(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(S(=O)(=O)C4CCCC4)C3)C[C@H]2C1
InChIInChI=1S/C29H39N5O3S/c1-21-27(22(2)31-20-30-21)28(35)33-16-23-14-32(15-24(23)17-33)13-12-29(25-8-4-3-5-9-25)18-34(19-29)38(36,37)26-10-6-7-11-26/h3-5,8-9,20,23-24,26H,6-7,10-19H2,1-2H3/t23-,24+
InChIKeyUNBFIGLKGNIVIA-PSWAGMNNSA-N
MW537.73 g/mol
LogP3.01
Rot. Bonds7

About [(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

[(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (PubChem CID 46225514) has the molecular formula C29H39N5O3S and a molecular weight of 537.73 g/mol. Its IUPAC name is [(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
PubChem CID46225514
Molecular FormulaC29H39N5O3S
Molecular Weight537.73 g/mol
Exact Mass537.28
IUPAC Name[(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(S(=O)(=O)C4CCCC4)C3)C[C@H]2C1
InChIInChI=1S/C29H39N5O3S/c1-21-27(22(2)31-20-30-21)28(35)33-16-23-14-32(15-24(23)17-33)13-12-29(25-8-4-3-5-9-25)18-34(19-29)38(36,37)26-10-6-7-11-26/h3-5,8-9,20,23-24,26H,6-7,10-19H2,1-2H3/t23-,24+
InChIKeyUNBFIGLKGNIVIA-PSWAGMNNSA-N
XLogP3.01
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.73
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone (CID 46225514) is [(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC3(c4ccccc4)CN(S(=O)(=O)C4CCCC4)C3)C[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
The InChIKey is UNBFIGLKGNIVIA-PSWAGMNNSA-N. The full InChI is InChI=1S/C29H39N5O3S/c1-21-27(22(2)31-20-30-21)28(35)33-16-23-14-32(15-24(23)17-33)13-12-29(25-8-4-3-5-9-25)18-34(19-29)38(36,37)26-10-6-7-11-26/h3-5,8-9,20,23-24,26H,6-7,10-19H2,1-2H3/t23-,24+.
What are the key properties of [(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone?
[(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone has a molecular weight of 537.73 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2-[2-(1-cyclopentylsulfonyl-3-phenylazetidin-3-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(4,6-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 46225514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).