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

C21H34N4O5 — CID 91971498

IUPACdiazanium;(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
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCC[C@@H]21.[NH4+].[NH4+]
InChIInChI=1S/C21H28N2O5.2H3N/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28;;/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28);2*1H3/t13-,15-,16-,17-,18-;;/m0../s1
InChIKeyUDDJSFAXRVIEJO-PKTBIWTGSA-N
MW422.53 g/mol
LogP-0.01
Rot. Bonds8

About 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

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 (PubChem CID 91971498) has the molecular formula C21H34N4O5 and a molecular weight of 422.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediazanium;(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
PubChem CID91971498
Molecular FormulaC21H34N4O5
Molecular Weight422.53 g/mol
Exact Mass422.25
IUPAC Namediazanium;(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
SMILESC[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCC[C@@H]21.[NH4+].[NH4+]
InChIInChI=1S/C21H28N2O5.2H3N/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28;;/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28);2*1H3/t13-,15-,16-,17-,18-;;/m0../s1
InChIKeyUDDJSFAXRVIEJO-PKTBIWTGSA-N
XLogP-0.01
TPSA185.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
1-[2-(4-phenylbutan-2-ylamino)propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 70341145
(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
benzyl (2R,3aS,7aR)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 59762643
(2S)-1-[(2S)-2-[(1-carboxy-3-phenylpropyl)amino]propanoyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-2-carboxylic acid
CID 67789098
(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,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
2-[[1-[2-(4-nitrooxybutoxycarbonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
CID 58862189
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCC[C@@H]21.[NH4+].[NH4+].
What is the InChIKey of 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?
The InChIKey is UDDJSFAXRVIEJO-PKTBIWTGSA-N. The full InChI is InChI=1S/C21H28N2O5.2H3N/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28;;/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28);2*1H3/t13-,15-,16-,17-,18-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 422.53 g/mol, XLogP of -0.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91971498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).