1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

C21H30N2O3 — CID 70341145

IUPAC1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCC(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21
InChIInChI=1S/C21H30N2O3/c1-14(11-12-16-7-4-3-5-8-16)22-15(2)20(24)23-18-10-6-9-17(18)13-19(23)21(25)26/h3-5,7-8,14-15,17-19,22H,6,9-13H2,1-2H3,(H,25,26)
InChIKeyILMNZFHNOLYHNM-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.84
Rot. Bonds7

About 1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid

1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (PubChem CID 70341145) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
PubChem CID70341145
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
SMILESCC(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21
InChIInChI=1S/C21H30N2O3/c1-14(11-12-16-7-4-3-5-8-16)22-15(2)20(24)23-18-10-6-9-17(18)13-19(23)21(25)26/h3-5,7-8,14-15,17-19,22H,6,9-13H2,1-2H3,(H,25,26)
InChIKeyILMNZFHNOLYHNM-UHFFFAOYSA-N
XLogP2.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3aR,6aR)-1-[(2S)-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71751965
(2S,3aR,7aS)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 45359124
(3aS,6aS)-1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 143503816
(2S,3aR,7aR)-1-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67884906
(2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 67187551
(2S,3aS,7aS)-1-[(2S)-2-[[(2R)-pentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59046383
diazanium;(2S,3aS,6aS)-1-[(2S)-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 91971498
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-octoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 14514561
(2S,3aR,7aS)-1-[(2S)-2-[[(1S)-1-carboxy-2-phenylethyl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 58153755
(2S)-1-[(2S)-2-[(1-carboxy-2-phenylethyl)amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 67852421
(2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid;2-[bis(2-hydroxyethyl)amino]ethanol
CID 24954764
1-[2-[[1-[2-[2-(dihydroxyamino)oxyethoxy]ethoxy]-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 70339633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid (CID 70341145) is 1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is CC(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21.
What is the InChIKey of 1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
The InChIKey is ILMNZFHNOLYHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14(11-12-16-7-4-3-5-8-16)22-15(2)20(24)23-18-10-6-9-17(18)13-19(23)21(25)26/h3-5,7-8,14-15,17-19,22H,6,9-13H2,1-2H3,(H,25,26).
What are the key properties of 1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid?
1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid has a molecular weight of 358.48 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid is sourced from PubChem (CID 70341145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).