(1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C24H23N3O6 — CID 126392815

IUPAC(1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@]3(C)O4)cc2)cc1
InChIInChI=1S/C24H23N3O6/c1-13-3-5-14(6-4-13)20(28)25-16-9-7-15(8-10-16)21(29)26-27-22(30)19-18(23(31)32)17-11-12-24(19,2)33-17/h3-12,17-19H,1-2H3,(H,25,28)(H,26,29)(H,27,30)(H,31,32)/t17-,18+,19+,24-/m1/s1
InChIKeyTVXOUHPAMCPPRO-XMODTWTHSA-N
MW449.46 g/mol
LogP2.05
Rot. Bonds5

About (1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126392815) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is (1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126392815
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name(1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@]3(C)O4)cc2)cc1
InChIInChI=1S/C24H23N3O6/c1-13-3-5-14(6-4-13)20(28)25-16-9-7-15(8-10-16)21(29)26-27-22(30)19-18(23(31)32)17-11-12-24(19,2)33-17/h3-12,17-19H,1-2H3,(H,25,28)(H,26,29)(H,27,30)(H,31,32)/t17-,18+,19+,24-/m1/s1
InChIKeyTVXOUHPAMCPPRO-XMODTWTHSA-N
XLogP2.05
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 126392815) is (1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(C(=O)Nc2ccc(C(=O)NNC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@]3(C)O4)cc2)cc1.
What is the InChIKey of (1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is TVXOUHPAMCPPRO-XMODTWTHSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-13-3-5-14(6-4-13)20(28)25-16-9-7-15(8-10-16)21(29)26-27-22(30)19-18(23(31)32)17-11-12-24(19,2)33-17/h3-12,17-19H,1-2H3,(H,25,28)(H,26,29)(H,27,30)(H,31,32)/t17-,18+,19+,24-/m1/s1.
What are the key properties of (1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-4-methyl-3-[[[4-[(4-methylbenzoyl)amino]benzoyl]amino]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126392815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).