2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C21H41N5O5 — CID 18236775

IUPAC2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C21H41N5O5/c1-12(2)10-16(25-18(27)14(5)23)20(29)24-15(8-6-7-9-22)19(28)26-17(21(30)31)11-13(3)4/h12-17H,6-11,22-23H2,1-5H3,(H,24,29)(H,25,27)(H,26,28)(H,30,31)
InChIKeyOFBWGBATMDWMNH-UHFFFAOYSA-N
MW443.59 g/mol
LogP0.09
Rot. Bonds15

About 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 18236775) has the molecular formula C21H41N5O5 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
PubChem CID18236775
Molecular FormulaC21H41N5O5
Molecular Weight443.59 g/mol
Exact Mass443.31
IUPAC Name2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C21H41N5O5/c1-12(2)10-16(25-18(27)14(5)23)20(29)24-15(8-6-7-9-22)19(28)26-17(21(30)31)11-13(3)4/h12-17H,6-11,22-23H2,1-5H3,(H,24,29)(H,25,27)(H,26,28)(H,30,31)
InChIKeyOFBWGBATMDWMNH-UHFFFAOYSA-N
XLogP0.09
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
CID 18236768
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18237144
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 101204315
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]pentanedioic acid
CID 18236770
2-[[5-amino-2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18237070
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 44817101
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-4-methylpentanoic acid
CID 102418288
2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18235591
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18237156
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]butanedioic acid
CID 18218444
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18236778

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 18236775) is 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?
The InChIKey is OFBWGBATMDWMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N5O5/c1-12(2)10-16(25-18(27)14(5)23)20(29)24-15(8-6-7-9-22)19(28)26-17(21(30)31)11-13(3)4/h12-17H,6-11,22-23H2,1-5H3,(H,24,29)(H,25,27)(H,26,28)(H,30,31).
What are the key properties of 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 443.59 g/mol, XLogP of 0.09, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18236775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).