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

C19H24ClN3O4 — CID 120681553

IUPAC(3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H24ClN3O4/c1-12-14(20)5-2-6-15(12)22-16(24)8-21-17(25)10-23-9-13-4-3-7-19(13,11-23)18(26)27/h2,5-6,13H,3-4,7-11H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t13-,19+/m0/s1
InChIKeyGDMCUHNUCXTFSP-ORAYPTAESA-N
MW393.87 g/mol
LogP1.89
Rot. Bonds6

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

(3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120681553) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120681553
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name(3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H24ClN3O4/c1-12-14(20)5-2-6-15(12)22-16(24)8-21-17(25)10-23-9-13-4-3-7-19(13,11-23)18(26)27/h2,5-6,13H,3-4,7-11H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t13-,19+/m0/s1
InChIKeyGDMCUHNUCXTFSP-ORAYPTAESA-N
XLogP1.89
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-2-[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681172
(3aS,6aR)-2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680039
(3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680909
1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908495
N-(3-chloro-2-methylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79419846
(3aS,6aR)-2-[2-(butylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680408
(3aS,6aR)-2-[2-oxo-2-(3-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681354
(3aS,6aR)-2-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681616
(3aS,6aR)-2-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679980
N-(3-chloro-2-methylphenyl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 17270452
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
4-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N,N-diethylpiperazine-1-carboxamide
CID 37194189

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120681553) is (3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is Cc1c(Cl)cccc1NC(=O)CNC(=O)CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is GDMCUHNUCXTFSP-ORAYPTAESA-N. The full InChI is InChI=1S/C19H24ClN3O4/c1-12-14(20)5-2-6-15(12)22-16(24)8-21-17(25)10-23-9-13-4-3-7-19(13,11-23)18(26)27/h2,5-6,13H,3-4,7-11H2,1H3,(H,21,25)(H,22,24)(H,26,27)/t13-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 393.87 g/mol, XLogP of 1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120681553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).