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

C24H38N3O6+ — CID 57316522

IUPAC(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCCCNCCO)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C24H37N3O6/c1-18-8-7-16-27(18,24(32)33)22(29)20(11-5-6-14-25-15-17-28)26-21(23(30)31)13-12-19-9-3-2-4-10-19/h2-4,9-10,18,20-21,25-26,28H,5-8,11-17H2,1H3,(H-,30,31,32,33)/p+1/t18-,20+,21+,27?/m1/s1
InChIKeyHJDAVNADVYDMJX-QTBRFDMDSA-O
MW464.58 g/mol
LogP1.99
Rot. Bonds14

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

(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57316522) has the molecular formula C24H38N3O6+ and a molecular weight of 464.58 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57316522
Molecular FormulaC24H38N3O6+
Molecular Weight464.58 g/mol
Exact Mass464.28
IUPAC Name(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCCCNCCO)N[C@@H](CCc1ccccc1)C(=O)O
InChIInChI=1S/C24H37N3O6/c1-18-8-7-16-27(18,24(32)33)22(29)20(11-5-6-14-25-15-17-28)26-21(23(30)31)13-12-19-9-3-2-4-10-19/h2-4,9-10,18,20-21,25-26,28H,5-8,11-17H2,1H3,(H-,30,31,32,33)/p+1/t18-,20+,21+,27?/m1/s1
InChIKeyHJDAVNADVYDMJX-QTBRFDMDSA-O
XLogP1.99
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 51.99
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-(methylamino)acetyl]amino]hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57204850
(2S)-6-amino-2-[[(1R)-1-carboxy-3-phenylpropyl]amino]hexanoic acid
CID 71314526
2-[(2R)-5-amino-2-[(1-carboxy-3-phenylpropyl)amino]pentanoyl]cyclopentane-1-carboxylic acid
CID 59995722
(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)-2-[[6-amino-1-[(2S)-2-(carboxymethyl)pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid
CID 57029264
2-[(2S)-6-(carboxymethylamino)-2-[(1-carboxy-3-phenylpropyl)amino]hexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 57179706
(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
(2S)-2-[(1-oxo-4-phenyl-1-propan-2-yloxybutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 139503102
(2S)-1-[(2S)-5-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 14309035
(2S)-2-[[(2S)-1-methoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 141479934

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57316522) is (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)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-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)[C@H](CCCCNCCO)N[C@@H](CCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is HJDAVNADVYDMJX-QTBRFDMDSA-O. The full InChI is InChI=1S/C24H37N3O6/c1-18-8-7-16-27(18,24(32)33)22(29)20(11-5-6-14-25-15-17-28)26-21(23(30)31)13-12-19-9-3-2-4-10-19/h2-4,9-10,18,20-21,25-26,28H,5-8,11-17H2,1H3,(H-,30,31,32,33)/p+1/t18-,20+,21+,27?/m1/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-6-(2-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 464.58 g/mol, XLogP of 1.99, 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-hydroxyethylamino)hexanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57316522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).