(1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C21H19N3O6 — CID 126390422

IUPAC(1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H19N3O6/c25-18(11-5-7-14(8-6-11)22-19(26)15-2-1-9-30-15)23-24-20(27)16-12-3-4-13(10-12)17(16)21(28)29/h1-9,12-13,16-17H,10H2,(H,22,26)(H,23,25)(H,24,27)(H,28,29)/t12-,13-,16+,17+/m0/s1
InChIKeyKNZDLZSUTOFBAZ-WRFANHODSA-N
MW409.40 g/mol
LogP1.82
Rot. Bonds5

About (1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126390422) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126390422
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name(1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(NNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H19N3O6/c25-18(11-5-7-14(8-6-11)22-19(26)15-2-1-9-30-15)23-24-20(27)16-12-3-4-13(10-12)17(16)21(28)29/h1-9,12-13,16-17H,10H2,(H,22,26)(H,23,25)(H,24,27)(H,28,29)/t12-,13-,16+,17+/m0/s1
InChIKeyKNZDLZSUTOFBAZ-WRFANHODSA-N
XLogP1.82
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.82
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'}

Analyze (1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3442609
(1R,2S,3R,4R)-3-[[[4-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126388202
(1R,2S,3R,4S)-3-[[(4-cyanobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 176915284
(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11889840
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]acetamide
CID 6736260
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]cyclohexanecarboxamide
CID 1272797
(1R,2R,3R,4R)-3-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724990
N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]furan-2-carboxamide
CID 9273872
(1R,2S,3R,4R)-3-[[4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98260530
(1R,2R,3S,4R)-3-[[4-(ethylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124823877
(1S,2R,3S,4R)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100688155

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 126390422) is (1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(NNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2)c1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of (1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KNZDLZSUTOFBAZ-WRFANHODSA-N. The full InChI is InChI=1S/C21H19N3O6/c25-18(11-5-7-14(8-6-11)22-19(26)15-2-1-9-30-15)23-24-20(27)16-12-3-4-13(10-12)17(16)21(28)29/h1-9,12-13,16-17H,10H2,(H,22,26)(H,23,25)(H,24,27)(H,28,29)/t12-,13-,16+,17+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 409.40 g/mol, XLogP of 1.82, 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)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126390422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).