6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid

C18H26N4O4 — CID 129026510

IUPAC6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)[C@@H]1CCCN1C(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C18H26N4O4/c19-10-2-1-4-14(18(25)26)21-16(23)15-5-3-11-22(15)17(24)12-6-8-13(20)9-7-12/h6-9,14-15H,1-5,10-11,19-20H2,(H,21,23)(H,25,26)/t14?,15-/m0/s1
InChIKeyGKHXZBKFONVTIX-LOACHALJSA-N
MW362.43 g/mol
LogP0.57
Rot. Bonds8

About 6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid

6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 129026510) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID129026510
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESNCCCCC(NC(=O)[C@@H]1CCCN1C(=O)c1ccc(N)cc1)C(=O)O
InChIInChI=1S/C18H26N4O4/c19-10-2-1-4-14(18(25)26)21-16(23)15-5-3-11-22(15)17(24)12-6-8-13(20)9-7-12/h6-9,14-15H,1-5,10-11,19-20H2,(H,21,23)(H,25,26)/t14?,15-/m0/s1
InChIKeyGKHXZBKFONVTIX-LOACHALJSA-N
XLogP0.57
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[[2-[[6-amino-2-[[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 170174561
6-amino-2-[[1-[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18489354
6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18220027
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 11937738
6-amino-2-[[2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 18490315
6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222230
(2S)-2-[[(2S)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 101140521
6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222957
6-amino-2-[[1-[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18260362
2-[[6-amino-2-[[1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18490463
(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 175763477
6-amino-2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18259963

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 129026510) is 6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid is NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)c1ccc(N)cc1)C(=O)O.
What is the InChIKey of 6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is GKHXZBKFONVTIX-LOACHALJSA-N. The full InChI is InChI=1S/C18H26N4O4/c19-10-2-1-4-14(18(25)26)21-16(23)15-5-3-11-22(15)17(24)12-6-8-13(20)9-7-12/h6-9,14-15H,1-5,10-11,19-20H2,(H,21,23)(H,25,26)/t14?,15-/m0/s1.
What are the key properties of 6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 362.43 g/mol, XLogP of 0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[(2S)-1-(4-aminobenzoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 129026510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).