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

C17H32N4O4 — CID 18222230

IUPAC6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCC(C)CC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C17H32N4O4/c1-11(2)10-12(19)16(23)21-9-5-7-14(21)15(22)20-13(17(24)25)6-3-4-8-18/h11-14H,3-10,18-19H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyYRRCOJOXAJNSAX-UHFFFAOYSA-N
MW356.47 g/mol
LogP0.05
Rot. Bonds10

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

6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 18222230) has the molecular formula C17H32N4O4 and a molecular weight of 356.47 g/mol. Its IUPAC name is 6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
PubChem CID18222230
Molecular FormulaC17H32N4O4
Molecular Weight356.47 g/mol
Exact Mass356.24
IUPAC Name6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
SMILESCC(C)CC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O
InChIInChI=1S/C17H32N4O4/c1-11(2)10-12(19)16(23)21-9-5-7-14(21)15(22)20-13(17(24)25)6-3-4-8-18/h11-14H,3-10,18-19H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyYRRCOJOXAJNSAX-UHFFFAOYSA-N
XLogP0.05
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 50.05
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

6-amino-2-[[5-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18300068
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 18300156
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18300160
6-amino-2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18299968
6-amino-2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18220027
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18300165
6-amino-2-[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]propanoylamino]hexanoic acid
CID 18252100
6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222957
6-amino-2-[[2-[[1-(2-amino-3-hydroxybutanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 18750897
(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 175897379
2-[[6-amino-2-[[1-(2-amino-4-methylsulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 19999348
6-amino-2-[[2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18252480

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 18222230) is 6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid is CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O.
What is the InChIKey of 6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
The InChIKey is YRRCOJOXAJNSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O4/c1-11(2)10-12(19)16(23)21-9-5-7-14(21)15(22)20-13(17(24)25)6-3-4-8-18/h11-14H,3-10,18-19H2,1-2H3,(H,20,22)(H,24,25).
What are the key properties of 6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid?
6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 356.47 g/mol, XLogP of 0.05, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 18222230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).