[4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid

C25H28N4O6 — CID 66646934

IUPAC[4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid
SMILESCN1Cc2ccc(-c3ccc(CC(NC(=O)C4(NC(=O)O)CCOCC4)C(N)=O)cc3)cc2C1=O
InChIInChI=1S/C25H28N4O6/c1-29-14-18-7-6-17(13-19(18)22(29)31)16-4-2-15(3-5-16)12-20(21(26)30)27-23(32)25(28-24(33)34)8-10-35-11-9-25/h2-7,13,20,28H,8-12,14H2,1H3,(H2,26,30)(H,27,32)(H,33,34)
InChIKeyWBGGFUKQCJPCFV-UHFFFAOYSA-N
MW480.52 g/mol
LogP1.27
Rot. Bonds7

About [4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid

[4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid (PubChem CID 66646934) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is [4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid.

Molecular Properties

Compound Name[4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid
PubChem CID66646934
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name[4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid
SMILESCN1Cc2ccc(-c3ccc(CC(NC(=O)C4(NC(=O)O)CCOCC4)C(N)=O)cc3)cc2C1=O
InChIInChI=1S/C25H28N4O6/c1-29-14-18-7-6-17(13-19(18)22(29)31)16-4-2-15(3-5-16)12-20(21(26)30)27-23(32)25(28-24(33)34)8-10-35-11-9-25/h2-7,13,20,28H,8-12,14H2,1H3,(H2,26,30)(H,27,32)(H,33,34)
InChIKeyWBGGFUKQCJPCFV-UHFFFAOYSA-N
XLogP1.27
TPSA151.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid?
The IUPAC name of [4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid (CID 66646934) is [4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid.
What is the SMILES notation for [4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid?
The canonical SMILES for [4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid is CN1Cc2ccc(-c3ccc(CC(NC(=O)C4(NC(=O)O)CCOCC4)C(N)=O)cc3)cc2C1=O.
What is the InChIKey of [4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid?
The InChIKey is WBGGFUKQCJPCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-29-14-18-7-6-17(13-19(18)22(29)31)16-4-2-15(3-5-16)12-20(21(26)30)27-23(32)25(28-24(33)34)8-10-35-11-9-25/h2-7,13,20,28H,8-12,14H2,1H3,(H2,26,30)(H,27,32)(H,33,34).
What are the key properties of [4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid?
[4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid has a molecular weight of 480.52 g/mol, XLogP of 1.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-amino-3-[4-(2-methyl-3-oxo-1H-isoindol-5-yl)phenyl]-1-oxopropan-2-yl]carbamoyl]oxan-4-yl]carbamic acid is sourced from PubChem (CID 66646934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).