(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate

C21H35N3O7 — CID 133126820

IUPAC(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
SMILESNCCCC[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O.O.O
InChIInChI=1S/C21H31N3O5.2H2O/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);2*1H2/t16-,17-,18-;;/m1../s1
InChIKeyCZRQXSDBMCMPNJ-YMOMNUMFSA-N
MW441.53 g/mol
LogP-0.41
Rot. Bonds12

About (2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate

(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate (PubChem CID 133126820) has the molecular formula C21H35N3O7 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate.

Molecular Properties

Compound Name(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
PubChem CID133126820
Molecular FormulaC21H35N3O7
Molecular Weight441.53 g/mol
Exact Mass441.25
IUPAC Name(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
SMILESNCCCC[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O.O.O
InChIInChI=1S/C21H31N3O5.2H2O/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);2*1H2/t16-,17-,18-;;/m1../s1
InChIKeyCZRQXSDBMCMPNJ-YMOMNUMFSA-N
XLogP-0.41
TPSA195.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(2S)-6-amino-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 6321211
CID 91986718
CID 91986718
(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
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-fluorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70876164
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
(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)-2-[[6-amino-1-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
CID 57029264
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
(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
(2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[(2-methanehydrazonoylhydrazinyl)methylideneamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70536531

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate?
The IUPAC name of (2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate (CID 133126820) is (2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate.
What is the SMILES notation for (2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate?
The canonical SMILES for (2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate is NCCCC[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O.O.O.
What is the InChIKey of (2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate?
The InChIKey is CZRQXSDBMCMPNJ-YMOMNUMFSA-N. The full InChI is InChI=1S/C21H31N3O5.2H2O/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);2*1H2/t16-,17-,18-;;/m1../s1.
What are the key properties of (2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate?
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate has a molecular weight of 441.53 g/mol, XLogP of -0.41, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate is sourced from PubChem (CID 133126820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).