sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride

C21H32N3NaO5 — CID 132936622

IUPACsodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride
SMILES[2H]c1c([2H])c([2H])c(CC[C@@H](N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)O)C(=O)O)c([2H])c1[2H].[H-].[Na+]
InChIInChI=1S/C21H31N3O5.Na.H/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);;/q;+1;-1/t16-,17+,18+;;/m0../s1/i1D,2D,3D,7D,8D;;
InChIKeyXGHFVSPIBGFVMZ-NVCYBWEVSA-N
MW434.52 g/mol
LogP-1.65
Rot. Bonds12

About sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride

sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride (PubChem CID 132936622) has the molecular formula C21H32N3NaO5 and a molecular weight of 434.52 g/mol. Its IUPAC name is sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride
PubChem CID132936622
Molecular FormulaC21H32N3NaO5
Molecular Weight434.52 g/mol
Exact Mass434.26
IUPAC Namesodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride
SMILES[2H]c1c([2H])c([2H])c(CC[C@@H](N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)O)C(=O)O)c([2H])c1[2H].[H-].[Na+]
InChIInChI=1S/C21H31N3O5.Na.H/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);;/q;+1;-1/t16-,17+,18+;;/m0../s1/i1D,2D,3D,7D,8D;;
InChIKeyXGHFVSPIBGFVMZ-NVCYBWEVSA-N
XLogP-1.65
TPSA132.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 5-1.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride with MolForge

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Related Compounds

(2R)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]-6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 71749825
(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
CID 91986718
CID 91986718
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-fluorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70876164
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[[(5S)-5-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2S)-2-carboxypyrrolidin-1-yl]-6-oxohexyl]amino]-1-oxo-4-phenylbutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 131667858
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(1,1,3,3-tetramethyl-2-oxoisoindol-2-ium-5-yl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 87920269
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
(2S)-1-[(2S)-2-[[(1R)-10-amino-1-carboxydecyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 15927715
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-chlorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-2-phenylethyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-6-amino-2-[[(2S)-4-(4-chlorophenyl)-1-ethoxy-1-oxobutan-2-yl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[(2S)-5-amino-2-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 160771342

Frequently Asked Questions

What is the IUPAC name of sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride?
The IUPAC name of sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride (CID 132936622) is sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride.
What is the SMILES notation for sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride?
The canonical SMILES for sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride is [2H]c1c([2H])c([2H])c(CC[C@@H](N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)O)C(=O)O)c([2H])c1[2H].[H-].[Na+].
What is the InChIKey of sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride?
The InChIKey is XGHFVSPIBGFVMZ-NVCYBWEVSA-N. The full InChI is InChI=1S/C21H31N3O5.Na.H/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15;;/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29);;/q;+1;-1/t16-,17+,18+;;/m0../s1/i1D,2D,3D,7D,8D;;.
What are the key properties of sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride?
sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride has a molecular weight of 434.52 g/mol, XLogP of -1.65, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R)-1-[(2S)-6-amino-2-[[(1R)-1-carboxy-3-(2,3,4,5,6-pentadeuteriophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;hydride is sourced from PubChem (CID 132936622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).