2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid

C22H36N2O9 — CID 3808881

IUPAC2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid
SMILESCOC(=O)C(NC(=O)C1(O)CC(O)C(O)C(NC(=O)CC2(CC(=O)O)CCCC2)C1)C(C)C
InChIInChI=1S/C22H36N2O9/c1-12(2)17(19(30)33-3)24-20(31)22(32)8-13(18(29)14(25)9-22)23-15(26)10-21(11-16(27)28)6-4-5-7-21/h12-14,17-18,25,29,32H,4-11H2,1-3H3,(H,23,26)(H,24,31)(H,27,28)
InChIKeyRUTLKNRAMNZFPW-UHFFFAOYSA-N
MW472.54 g/mol
LogP-0.54
Rot. Bonds9

About 2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid

2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid (PubChem CID 3808881) has the molecular formula C22H36N2O9 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid
PubChem CID3808881
Molecular FormulaC22H36N2O9
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Name2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid
SMILESCOC(=O)C(NC(=O)C1(O)CC(O)C(O)C(NC(=O)CC2(CC(=O)O)CCCC2)C1)C(C)C
InChIInChI=1S/C22H36N2O9/c1-12(2)17(19(30)33-3)24-20(31)22(32)8-13(18(29)14(25)9-22)23-15(26)10-21(11-16(27)28)6-4-5-7-21/h12-14,17-18,25,29,32H,4-11H2,1-3H3,(H,23,26)(H,24,31)(H,27,28)
InChIKeyRUTLKNRAMNZFPW-UHFFFAOYSA-N
XLogP-0.54
TPSA182.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 5-0.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid (CID 3808881) is 2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid is COC(=O)C(NC(=O)C1(O)CC(O)C(O)C(NC(=O)CC2(CC(=O)O)CCCC2)C1)C(C)C.
What is the InChIKey of 2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid?
The InChIKey is RUTLKNRAMNZFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O9/c1-12(2)17(19(30)33-3)24-20(31)22(32)8-13(18(29)14(25)9-22)23-15(26)10-21(11-16(27)28)6-4-5-7-21/h12-14,17-18,25,29,32H,4-11H2,1-3H3,(H,23,26)(H,24,31)(H,27,28).
What are the key properties of 2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid?
2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid has a molecular weight of 472.54 g/mol, XLogP of -0.54, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-[[2,3,5-trihydroxy-5-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]cyclohexyl]amino]ethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 3808881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).