(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C22H28N2O6 — CID 100730550

IUPAC(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NCCCCNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C22H28N2O6/c25-19(15-11-3-5-13(9-11)17(15)21(27)28)23-7-1-2-8-24-20(26)16-12-4-6-14(10-12)18(16)22(29)30/h3-6,11-18H,1-2,7-10H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t11-,12+,13-,14-,15-,16+,17+,18-/m0/s1
InChIKeyAJOOLUPABXIBLF-XSRPQKDVSA-N
MW416.47 g/mol
LogP1.04
Rot. Bonds9

About (1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 100730550) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID100730550
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NCCCCNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C22H28N2O6/c25-19(15-11-3-5-13(9-11)17(15)21(27)28)23-7-1-2-8-24-20(26)16-12-4-6-14(10-12)18(16)22(29)30/h3-6,11-18H,1-2,7-10H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t11-,12+,13-,14-,15-,16+,17+,18-/m0/s1
InChIKeyAJOOLUPABXIBLF-XSRPQKDVSA-N
XLogP1.04
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
(1R,2S,3R,4S)-3-(dodecylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 40738604
3-[3-(methylamino)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61403907
(1S,4R)-3-(2-hydroxyethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654669
3-(4,4,4-trifluorobutylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 115515744
3-[(4-methoxy-4-oxobutyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60940498
3-[2-(dimethylamino)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529360
3-[(5-hydroxy-4-methylpentyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 106155572
3-[3-[dimethoxy(methyl)silyl]propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 166567621
(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 174032142
3-(3-cyclopentyloxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 48913394
3-(octylcarbamoyl)bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 82036806

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 100730550) is (1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)NCCCCNC(=O)[C@@H]2[C@H](C(=O)O)[C@H]3C=C[C@H]2C3)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is AJOOLUPABXIBLF-XSRPQKDVSA-N. The full InChI is InChI=1S/C22H28N2O6/c25-19(15-11-3-5-13(9-11)17(15)21(27)28)23-7-1-2-8-24-20(26)16-12-4-6-14(10-12)18(16)22(29)30/h3-6,11-18H,1-2,7-10H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t11-,12+,13-,14-,15-,16+,17+,18-/m0/s1.
What are the key properties of (1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 416.47 g/mol, XLogP of 1.04, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[4-[[(1R,2S,3R,4R)-3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 100730550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).