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

C21H25N3O5 — CID 126382471

IUPAC(1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C21H25N3O5/c1-21(2,3)20(29)22-14-8-6-11(7-9-14)17(25)23-24-18(26)15-12-4-5-13(10-12)16(15)19(27)28/h4-9,12-13,15-16H,10H2,1-3H3,(H,22,29)(H,23,25)(H,24,26)(H,27,28)/t12-,13-,15+,16+/m0/s1
InChIKeyLYWDJTXLPDRHGA-WMHQRMGPSA-N
MW399.45 g/mol
LogP1.96
Rot. Bonds4

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

(1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 126382471) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID126382471
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name(1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C21H25N3O5/c1-21(2,3)20(29)22-14-8-6-11(7-9-14)17(25)23-24-18(26)15-12-4-5-13(10-12)16(15)19(27)28/h4-9,12-13,15-16H,10H2,1-3H3,(H,22,29)(H,23,25)(H,24,26)(H,27,28)/t12-,13-,15+,16+/m0/s1
InChIKeyLYWDJTXLPDRHGA-WMHQRMGPSA-N
XLogP1.96
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

(1R,2R,3S,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126387871
(1R,2S,3R,4R)-3-[[(4-chlorobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124552257
(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11889840
(1R,2R,3R,4R)-3-[[[4-(furan-2-carbonylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126390422
(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
3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56797500
(1R,2S,3R,4S)-3-[[(4-cyanobenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 176915284
(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
(1R,2R,3R,4R)-3-[[4-(cyclopropylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124724990
3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56797518
(1R,2S,3R,4R)-3-[[4-(propylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98431638

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 126382471) is (1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)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-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)C(=O)Nc1ccc(C(=O)NNC(=O)[C@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of (1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LYWDJTXLPDRHGA-WMHQRMGPSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-21(2,3)20(29)22-14-8-6-11(7-9-14)17(25)23-24-18(26)15-12-4-5-13(10-12)16(15)19(27)28/h4-9,12-13,15-16H,10H2,1-3H3,(H,22,29)(H,23,25)(H,24,26)(H,27,28)/t12-,13-,15+,16+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 1.96, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 126382471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).