(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid

C20H31N3O3 — CID 141226060

IUPAC(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILES[2H]N(CCCc1ccccc1)[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H31N3O3/c21-13-5-4-11-17(19(24)23-15-7-12-18(23)20(25)26)22-14-6-10-16-8-2-1-3-9-16/h1-3,8-9,17-18,22H,4-7,10-15,21H2,(H,25,26)/t17-,18-/m0/s1/i/hD
InChIKeyLMBZIVLOZXQBLI-OPJAUPJWSA-N
MW362.49 g/mol
LogP1.78
Rot. Bonds11

About (2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 141226060) has the molecular formula C20H31N3O3 and a molecular weight of 362.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID141226060
Molecular FormulaC20H31N3O3
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILES[2H]N(CCCc1ccccc1)[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H31N3O3/c21-13-5-4-11-17(19(24)23-15-7-12-18(23)20(25)26)22-14-6-10-16-8-2-1-3-9-16/h1-3,8-9,17-18,22H,4-7,10-15,21H2,(H,25,26)/t17-,18-/m0/s1/i/hD
InChIKeyLMBZIVLOZXQBLI-OPJAUPJWSA-N
XLogP1.78
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
CID 143094632
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
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-[[(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-[(2-amino-1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70056796
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566
(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
(2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 174671257
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-fluorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70876164

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 141226060) is (2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid is [2H]N(CCCc1ccccc1)[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LMBZIVLOZXQBLI-OPJAUPJWSA-N. The full InChI is InChI=1S/C20H31N3O3/c21-13-5-4-11-17(19(24)23-15-7-12-18(23)20(25)26)22-14-6-10-16-8-2-1-3-9-16/h1-3,8-9,17-18,22H,4-7,10-15,21H2,(H,25,26)/t17-,18-/m0/s1/i/hD.
What are the key properties of (2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 362.49 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141226060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).