(2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid

C18H26ClN3O3 — CID 174671257

IUPAC(2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCCC(NCc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C18H26ClN3O3/c19-14-8-6-13(7-9-14)12-21-15(4-1-2-10-20)17(23)22-11-3-5-16(22)18(24)25/h6-9,15-16,21H,1-5,10-12,20H2,(H,24,25)/t15?,16-/m1/s1
InChIKeyVABVYHWFCYYQRA-OEMAIJDKSA-N
MW367.88 g/mol
LogP2.00
Rot. Bonds9

About (2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 174671257) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is (2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID174671257
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name(2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESNCCCCC(NCc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C18H26ClN3O3/c19-14-8-6-13(7-9-14)12-21-15(4-1-2-10-20)17(23)22-11-3-5-16(22)18(24)25/h6-9,15-16,21H,1-5,10-12,20H2,(H,24,25)/t15?,16-/m1/s1
InChIKeyVABVYHWFCYYQRA-OEMAIJDKSA-N
XLogP2.00
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 52.00
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
(2S)-1-[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 53308269
1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 18221079
(2R)-1-[(2S)-6-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 145458710
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-fluorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70876164
CID 91986718
CID 91986718
(2S)-1-[(2S)-6-amino-2-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 141226060
(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)-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)-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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 174671257) is (2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid is NCCCCC(NCc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VABVYHWFCYYQRA-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c19-14-8-6-13(7-9-14)12-21-15(4-1-2-10-20)17(23)22-11-3-5-16(22)18(24)25/h6-9,15-16,21H,1-5,10-12,20H2,(H,24,25)/t15?,16-/m1/s1.
What are the key properties of (2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 367.88 g/mol, XLogP of 2.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[6-amino-2-[(4-chlorophenyl)methylamino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174671257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).