(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

C25H39N4O6+ — CID 57204850

IUPAC(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCNCC(=O)NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C25H38N4O6/c1-18-9-8-16-29(18,25(34)35)23(31)20(12-6-7-15-27-22(30)17-26-2)28-21(24(32)33)14-13-19-10-4-3-5-11-19/h3-5,10-11,18,20-21,26,28H,6-9,12-17H2,1-2H3,(H2-,27,30,32,33,34,35)/p+1/t18-,20+,21+,29?/m1/s1
InChIKeyJOADNCDRYKOWBQ-OAYSHNLDSA-O
MW491.61 g/mol
LogP1.74
Rot. Bonds14

About (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57204850) has the molecular formula C25H39N4O6+ and a molecular weight of 491.61 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57204850
Molecular FormulaC25H39N4O6+
Molecular Weight491.61 g/mol
Exact Mass491.29
IUPAC Name(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESCNCC(=O)NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C
InChIInChI=1S/C25H38N4O6/c1-18-9-8-16-29(18,25(34)35)23(31)20(12-6-7-15-27-22(30)17-26-2)28-21(24(32)33)14-13-19-10-4-3-5-11-19/h3-5,10-11,18,20-21,26,28H,6-9,12-17H2,1-2H3,(H2-,27,30,32,33,34,35)/p+1/t18-,20+,21+,29?/m1/s1
InChIKeyJOADNCDRYKOWBQ-OAYSHNLDSA-O
XLogP1.74
TPSA144.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57316522
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
[(2S)-1-[(2R)-1-carboxy-2-methylpyrrolidin-1-ium-1-yl]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]oxy-oxo-(4-phenylbutyl)phosphanium
CID 56627184
(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
2-[(2R)-5-amino-2-[(1-carboxy-3-phenylpropyl)amino]pentanoyl]cyclopentane-1-carboxylic acid
CID 59995722
(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 141479934
(2S)-2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 139503103
(2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 139503102
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
2-[[2-oxo-2-(3-phenylpropylamino)ethyl]amino]pentanoic acid
CID 43631427
(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-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid;molecular nitrogen
CID 86746038

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57204850) is (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is CNCC(=O)NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)[N+]1(C(=O)O)CCC[C@H]1C.
What is the InChIKey of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is JOADNCDRYKOWBQ-OAYSHNLDSA-O. The full InChI is InChI=1S/C25H38N4O6/c1-18-9-8-16-29(18,25(34)35)23(31)20(12-6-7-15-27-22(30)17-26-2)28-21(24(32)33)14-13-19-10-4-3-5-11-19/h3-5,10-11,18,20-21,26,28H,6-9,12-17H2,1-2H3,(H2-,27,30,32,33,34,35)/p+1/t18-,20+,21+,29?/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 491.61 g/mol, XLogP of 1.74, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-[[2-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57204850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).