(1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid

C24H28N2O5 — CID 136877822

IUPAC(1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@](C(=O)O)(C(=O)N/N=C\C2=C(O)CC(C)(C)CC2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C24H28N2O5/c1-15-9-10-24(22(30)31,11-17(15)16-7-5-4-6-8-16)21(29)26-25-14-18-19(27)12-23(2,3)13-20(18)28/h4-9,14,17,27H,10-13H2,1-3H3,(H,26,29)(H,30,31)/b25-14-/t17-,24-/m1/s1
InChIKeyBKPZODLVRRNLTP-MBVDHSAJSA-N
MW424.50 g/mol
LogP3.88
Rot. Bonds5

About (1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid

(1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid (PubChem CID 136877822) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is (1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid
PubChem CID136877822
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name(1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid
SMILESCC1=CC[C@](C(=O)O)(C(=O)N/N=C\C2=C(O)CC(C)(C)CC2=O)C[C@H]1c1ccccc1
InChIInChI=1S/C24H28N2O5/c1-15-9-10-24(22(30)31,11-17(15)16-7-5-4-6-8-16)21(29)26-25-14-18-19(27)12-23(2,3)13-20(18)28/h4-9,14,17,27H,10-13H2,1-3H3,(H,26,29)(H,30,31)/b25-14-/t17-,24-/m1/s1
InChIKeyBKPZODLVRRNLTP-MBVDHSAJSA-N
XLogP3.88
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid (CID 136877822) is (1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid is CC1=CC[C@](C(=O)O)(C(=O)N/N=C\C2=C(O)CC(C)(C)CC2=O)C[C@H]1c1ccccc1.
What is the InChIKey of (1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is BKPZODLVRRNLTP-MBVDHSAJSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-15-9-10-24(22(30)31,11-17(15)16-7-5-4-6-8-16)21(29)26-25-14-18-19(27)12-23(2,3)13-20(18)28/h4-9,14,17,27H,10-13H2,1-3H3,(H,26,29)(H,30,31)/b25-14-/t17-,24-/m1/s1.
What are the key properties of (1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid?
(1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 424.50 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-[[(Z)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]carbamoyl]-4-methyl-5-phenylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 136877822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).