(3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C21H28N2O5 — CID 120682304

IUPAC(3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccccc1C(=O)NC(C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C(C)C
InChIInChI=1S/C21H28N2O5/c1-13(2)17(22-18(24)15-8-4-5-9-16(15)28-3)19(25)23-11-14-7-6-10-21(14,12-23)20(26)27/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3,(H,22,24)(H,26,27)/t14-,17?,21+/m0/s1
InChIKeyWGQFTBWLCSGWAU-AYHMVKRDSA-N
MW388.46 g/mol
LogP2.16
Rot. Bonds6

About (3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682304) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682304
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccccc1C(=O)NC(C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C(C)C
InChIInChI=1S/C21H28N2O5/c1-13(2)17(22-18(24)15-8-4-5-9-16(15)28-3)19(25)23-11-14-7-6-10-21(14,12-23)20(26)27/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3,(H,22,24)(H,26,27)/t14-,17?,21+/m0/s1
InChIKeyWGQFTBWLCSGWAU-AYHMVKRDSA-N
XLogP2.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

2-methoxy-N-[3-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-1-oxobutan-2-yl]benzamide;hydrochloride
CID 119394766
2-methoxy-N-[3-methyl-1-(2-methylmorpholin-4-yl)-1-oxobutan-2-yl]benzamide
CID 51293073
(3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682438
(3aS,6aR)-2-[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682565
N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9208969
(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000272
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 34580207
(3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682160
(3aS,6aR)-2-[[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010355
(3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682336
(3aS,6aR)-2-[[1-(2-fluorophenyl)-1-methoxypropan-2-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009114
(3aS,6aR)-2-(2-pyridin-3-yloxypropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683855

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682304) is (3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COc1ccccc1C(=O)NC(C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)C(C)C.
What is the InChIKey of (3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is WGQFTBWLCSGWAU-AYHMVKRDSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-13(2)17(22-18(24)15-8-4-5-9-16(15)28-3)19(25)23-11-14-7-6-10-21(14,12-23)20(26)27/h4-5,8-9,13-14,17H,6-7,10-12H2,1-3H3,(H,22,24)(H,26,27)/t14-,17?,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).