3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C21H30N2O6 — CID 4172482

IUPAC3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(CNC(=O)C1C2CCC(C2)C1C(=O)O)NC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C21H30N2O6/c1-9(23-19(25)15-11-3-5-13(7-11)17(15)21(28)29)8-22-18(24)14-10-2-4-12(6-10)16(14)20(26)27/h9-17H,2-8H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)
InChIKeyUVEYHRIJZVRJOR-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.10
Rot. Bonds7

About 3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 4172482) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID4172482
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(CNC(=O)C1C2CCC(C2)C1C(=O)O)NC(=O)C1C2CCC(C2)C1C(=O)O
InChIInChI=1S/C21H30N2O6/c1-9(23-19(25)15-11-3-5-13(7-11)17(15)21(28)29)8-22-18(24)14-10-2-4-12(6-10)16(14)20(26)27/h9-17H,2-8H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29)
InChIKeyUVEYHRIJZVRJOR-UHFFFAOYSA-N
XLogP1.10
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3S,4S)-2-N,3-N-di(propan-2-yl)bicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 98532767
(1S,2S,3R,4S)-3-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124712417
(1S,2S,3R,4R)-3-[[(1S)-1-[(2R)-oxolan-2-yl]ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11895759
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
(1S,2S,3R,4R)-3-[[(1S)-1-(4-ethylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27510435
(1S,2S,3R,4S)-3-[[(1R)-1-(4-methylphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557962
(2R,3R)-3-[[(2R)-4-phenylbutan-2-yl]carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 124771454
(1S,2R,3R,4S)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716251
(1S,2S,3S,4S)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124718039
(1S,2S,3S,4R)-3-(cyclopropylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11919471
(1S,2S,3S,4R)-3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 11921975
3-amino-N-(2-cyclopropylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 113266414

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 4172482) is 3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(CNC(=O)C1C2CCC(C2)C1C(=O)O)NC(=O)C1C2CCC(C2)C1C(=O)O.
What is the InChIKey of 3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UVEYHRIJZVRJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-9(23-19(25)15-11-3-5-13(7-11)17(15)21(28)29)8-22-18(24)14-10-2-4-12(6-10)16(14)20(26)27/h9-17H,2-8H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H,28,29).
What are the key properties of 3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 406.48 g/mol, XLogP of 1.10, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-carboxybicyclo[2.2.1]heptane-2-carbonyl)amino]propylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 4172482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).