(1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C24H30N2O5 — CID 100688133

IUPAC(1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)NNC(=O)c1ccc(OC3CCCC3)cc1)[C@@H]2C(=O)O
InChIInChI=1S/C24H30N2O5/c1-13(2)19-17-11-12-18(19)21(24(29)30)20(17)23(28)26-25-22(27)14-7-9-16(10-8-14)31-15-5-3-4-6-15/h7-10,15,17-18,20-21H,3-6,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t17-,18-,20-,21-/m1/s1
InChIKeyGLNXKIXFDSNTLS-VURPSTOHSA-N
MW426.51 g/mol
LogP3.46
Rot. Bonds5

About (1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 100688133) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID100688133
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)NNC(=O)c1ccc(OC3CCCC3)cc1)[C@@H]2C(=O)O
InChIInChI=1S/C24H30N2O5/c1-13(2)19-17-11-12-18(19)21(24(29)30)20(17)23(28)26-25-22(27)14-7-9-16(10-8-14)31-15-5-3-4-6-15/h7-10,15,17-18,20-21H,3-6,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t17-,18-,20-,21-/m1/s1
InChIKeyGLNXKIXFDSNTLS-VURPSTOHSA-N
XLogP3.46
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.46
H-Bond Donors ≤ 53
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

(1S,2R,3S,4R)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100688155
(1S,6R)-6-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1227808
(1R,2S,3S,4R)-3-[[(5-ethylthiophene-3-carbonyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 98334471
(1S,2R,3R,4S)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 100719829
(1S,2R,3R,4R)-3-(phenylcarbamoyl)-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 27485869
4-cyclopentyloxy-N-(1-phenylethylideneamino)benzamide
CID 842328
(1S,2R,3R,4S)-3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 100687978
3-[(2,5-dimethoxyphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 5149816
4-cyclopentyloxy-N-(2-methoxyethyl)benzamide
CID 34396260
(1R,2R,3R,4R)-3-[(3,5-dimethylphenyl)carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 99721609
(1R,2S,3R,4S)-3-[[(4-methoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11889840
(1S,2S,3R,4R)-3-[[[(6S)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
CID 51434071

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 100688133) is (1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)NNC(=O)c1ccc(OC3CCCC3)cc1)[C@@H]2C(=O)O.
What is the InChIKey of (1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GLNXKIXFDSNTLS-VURPSTOHSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-13(2)19-17-11-12-18(19)21(24(29)30)20(17)23(28)26-25-22(27)14-7-9-16(10-8-14)31-15-5-3-4-6-15/h7-10,15,17-18,20-21H,3-6,11-12H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)/t17-,18-,20-,21-/m1/s1.
What are the key properties of (1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 426.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S)-3-[[(4-cyclopentyloxybenzoyl)amino]carbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 100688133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).