1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol

C22H37N3O4 — CID 143094632

IUPAC1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
SMILESCC(CCc1ccccc1)NC(CCCCN)C(=O)N1CCCC1C(=O)O.CO
InChIInChI=1S/C21H33N3O3.CH4O/c1-16(12-13-17-8-3-2-4-9-17)23-18(10-5-6-14-22)20(25)24-15-7-11-19(24)21(26)27;1-2/h2-4,8-9,16,18-19,23H,5-7,10-15,22H2,1H3,(H,26,27);2H,1H3
InChIKeyMNQDDYURSOZTKW-UHFFFAOYSA-N
MW407.56 g/mol
LogP1.78
Rot. Bonds11

About 1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol

1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol (PubChem CID 143094632) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is 1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol.

Molecular Properties

Compound Name1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
PubChem CID143094632
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Name1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol
SMILESCC(CCc1ccccc1)NC(CCCCN)C(=O)N1CCCC1C(=O)O.CO
InChIInChI=1S/C21H33N3O3.CH4O/c1-16(12-13-17-8-3-2-4-9-17)23-18(10-5-6-14-22)20(25)24-15-7-11-19(24)21(26)27;1-2/h2-4,8-9,16,18-19,23H,5-7,10-15,22H2,1H3,(H,26,27);2H,1H3
InChIKeyMNQDDYURSOZTKW-UHFFFAOYSA-N
XLogP1.78
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 51.78
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
(2R)-1-[(2R)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid;dihydrate
CID 133126820
1-[6-amino-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 13389797
(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-[deuterio(3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 141226060
(2S)-1-[(2S)-6-amino-2-[(2-amino-1-carboxy-3-phenylpropyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70056796
(2S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-(4-fluorophenyl)propyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 70876164
1-[2-(4-phenylbutan-2-ylamino)propanoyl]piperidine-2-carboxylic acid
CID 58641902
(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
1-[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18222566

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol?
The IUPAC name of 1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol (CID 143094632) is 1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol.
What is the SMILES notation for 1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol?
The canonical SMILES for 1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol is CC(CCc1ccccc1)NC(CCCCN)C(=O)N1CCCC1C(=O)O.CO.
What is the InChIKey of 1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol?
The InChIKey is MNQDDYURSOZTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.CH4O/c1-16(12-13-17-8-3-2-4-9-17)23-18(10-5-6-14-22)20(25)24-15-7-11-19(24)21(26)27;1-2/h2-4,8-9,16,18-19,23H,5-7,10-15,22H2,1H3,(H,26,27);2H,1H3.
What are the key properties of 1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol?
1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol has a molecular weight of 407.56 g/mol, XLogP of 1.78, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-2-(4-phenylbutan-2-ylamino)hexanoyl]pyrrolidine-2-carboxylic acid;methanol is sourced from PubChem (CID 143094632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).