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

C21H28N2O4 — CID 120682160

IUPAC(3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCCC(NC(=O)Cc1ccccc1)C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C21H28N2O4/c1-2-7-17(22-18(24)12-15-8-4-3-5-9-15)19(25)23-13-16-10-6-11-21(16,14-23)20(26)27/h3-5,8-9,16-17H,2,6-7,10-14H2,1H3,(H,22,24)(H,26,27)/t16-,17?,21+/m0/s1
InChIKeyXJRWFCSFFWWBMQ-DSSITSQDSA-N
MW372.47 g/mol
LogP2.23
Rot. Bonds7

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

(3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682160) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682160
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCCC(NC(=O)Cc1ccccc1)C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C21H28N2O4/c1-2-7-17(22-18(24)12-15-8-4-3-5-9-15)19(25)23-13-16-10-6-11-21(16,14-23)20(26)27/h3-5,8-9,16-17H,2,6-7,10-14H2,1H3,(H,22,24)(H,26,27)/t16-,17?,21+/m0/s1
InChIKeyXJRWFCSFFWWBMQ-DSSITSQDSA-N
XLogP2.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-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-(3-methylbutanoylamino)-2-phenylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682711
N-[1-(4-aminopiperidin-1-yl)-1-oxopentan-2-yl]-2-phenylacetamide
CID 119373638
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
(3aS,6aR)-2-[2-oxo-2-(1-phenylbutylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680915
N-[1-[3-(methylaminomethyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]-2-phenylacetamide
CID 119539209
N-[1-(3-methylpiperazin-1-yl)-1-oxopentan-2-yl]-2-phenylacetamide
CID 119577162
N-[(2S)-1-oxo-1-(1,4-thiazepan-4-yl)pentan-2-yl]-2-phenylacetamide
CID 95171633
(3aS,6aR)-2-[3-(3-methylphenyl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682246
(3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 178192696
(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-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-(2-acetamidopropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684042

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682160) is (3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCCC(NC(=O)Cc1ccccc1)C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XJRWFCSFFWWBMQ-DSSITSQDSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-2-7-17(22-18(24)12-15-8-4-3-5-9-15)19(25)23-13-16-10-6-11-21(16,14-23)20(26)27/h3-5,8-9,16-17H,2,6-7,10-14H2,1H3,(H,22,24)(H,26,27)/t16-,17?,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-[(2-phenylacetyl)amino]pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).