2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid

C23H43N5O5 — CID 18300165

IUPAC2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C23H43N5O5/c1-5-15(4)19(23(32)33)27-20(29)17(9-6-7-11-24)26-21(30)18-10-8-12-28(18)22(31)16(25)13-14(2)3/h14-19H,5-13,24-25H2,1-4H3,(H,26,30)(H,27,29)(H,32,33)
InChIKeyRLMSTSLFFXMHNS-UHFFFAOYSA-N
MW469.63 g/mol
LogP0.58
Rot. Bonds14

About 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid

2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid (PubChem CID 18300165) has the molecular formula C23H43N5O5 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid
PubChem CID18300165
Molecular FormulaC23H43N5O5
Molecular Weight469.63 g/mol
Exact Mass469.33
IUPAC Name2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C23H43N5O5/c1-5-15(4)19(23(32)33)27-20(29)17(9-6-7-11-24)26-21(30)18-10-8-12-28(18)22(31)16(25)13-14(2)3/h14-19H,5-13,24-25H2,1-4H3,(H,26,30)(H,27,29)(H,32,33)
InChIKeyRLMSTSLFFXMHNS-UHFFFAOYSA-N
XLogP0.58
TPSA167.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

2-[[6-amino-2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18742930
(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoic acid
CID 25032919
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 18300156
6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 18222230
2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 18300126
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18300160
6-amino-2-[[5-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18300068
2-[[1-[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18306943
2-[[1-[6-amino-2-(2-aminopropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 18237227
2-[[5-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18252218
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 118715968
6-amino-2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18299968

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid (CID 18300165) is 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(N)CC(C)C)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid?
The InChIKey is RLMSTSLFFXMHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O5/c1-5-15(4)19(23(32)33)27-20(29)17(9-6-7-11-24)26-21(30)18-10-8-12-28(18)22(31)16(25)13-14(2)3/h14-19H,5-13,24-25H2,1-4H3,(H,26,30)(H,27,29)(H,32,33).
What are the key properties of 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid?
2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid has a molecular weight of 469.63 g/mol, XLogP of 0.58, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18300165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).