2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid

C16H31N5O5 — CID 18489219

IUPAC2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C(CCCCN)NC(=O)CN)C(=O)O
InChIInChI=1S/C16H31N5O5/c1-10(2)7-12(16(25)26)21-14(23)9-19-15(24)11(5-3-4-6-17)20-13(22)8-18/h10-12H,3-9,17-18H2,1-2H3,(H,19,24)(H,20,22)(H,21,23)(H,25,26)
InChIKeyZITOUNHMSFZLSS-UHFFFAOYSA-N
MW373.45 g/mol
LogP-1.71
Rot. Bonds13

About 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid

2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 18489219) has the molecular formula C16H31N5O5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID18489219
Molecular FormulaC16H31N5O5
Molecular Weight373.45 g/mol
Exact Mass373.23
IUPAC Name2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CNC(=O)C(CCCCN)NC(=O)CN)C(=O)O
InChIInChI=1S/C16H31N5O5/c1-10(2)7-12(16(25)26)21-14(23)9-19-15(24)11(5-3-4-6-17)20-13(22)8-18/h10-12H,3-9,17-18H2,1-2H3,(H,19,24)(H,20,22)(H,21,23)(H,25,26)
InChIKeyZITOUNHMSFZLSS-UHFFFAOYSA-N
XLogP-1.71
TPSA176.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.45
LogP ≤ 5-1.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18306807
2-[[6-amino-2-[[2-(2-aminopropanoylamino)acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 18235591
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-6-aminohexanoic acid
CID 88862190
(2S)-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 10184734
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 175836381
6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoic acid
CID 18486486
2-[[4-amino-2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18489121
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18488822
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid
CID 101453067
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
CID 18489272
(2S)-6-amino-2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]hexanoic acid
CID 14299171
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 6992871

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid (CID 18489219) is 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CNC(=O)C(CCCCN)NC(=O)CN)C(=O)O.
What is the InChIKey of 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is ZITOUNHMSFZLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O5/c1-10(2)7-12(16(25)26)21-14(23)9-19-15(24)11(5-3-4-6-17)20-13(22)8-18/h10-12H,3-9,17-18H2,1-2H3,(H,19,24)(H,20,22)(H,21,23)(H,25,26).
What are the key properties of 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 373.45 g/mol, XLogP of -1.71, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18489219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).