2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid

C29H55N3O5 — CID 58669431

IUPAC2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid
SMILESCCCCCC(C)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)O
InChIInChI=1S/C29H55N3O5/c1-6-10-14-18-22(5)26(33)30-23(19-15-11-7-2)27(34)31-24(20-16-12-8-3)28(35)32-25(29(36)37)21-17-13-9-4/h22-25H,6-21H2,1-5H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)
InChIKeyPWHQDRAYFVUNNQ-UHFFFAOYSA-N
MW525.78 g/mol
LogP5.48
Rot. Bonds23

About 2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid

2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid (PubChem CID 58669431) has the molecular formula C29H55N3O5 and a molecular weight of 525.78 g/mol. Its IUPAC name is 2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid.

Molecular Properties

Compound Name2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid
PubChem CID58669431
Molecular FormulaC29H55N3O5
Molecular Weight525.78 g/mol
Exact Mass525.41
IUPAC Name2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid
SMILESCCCCCC(C)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)O
InChIInChI=1S/C29H55N3O5/c1-6-10-14-18-22(5)26(33)30-23(19-15-11-7-2)27(34)31-24(20-16-12-8-3)28(35)32-25(29(36)37)21-17-13-9-4/h22-25H,6-21H2,1-5H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37)
InChIKeyPWHQDRAYFVUNNQ-UHFFFAOYSA-N
XLogP5.48
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.78
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

L-leucyl-L-leucine
CID 76807
Lucinactant
CID 145722609
Ac-Leu-Leu-Norleucinol
CID 446403
L-Lysine-L-valine
CID 6992341
Valyllysine
CID 168058
Lysyl-Leucine
CID 7016103
(2S)-6-amino-2-[[(2S)-3-cyclohexyl-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]hexanoic acid
CID 444447
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]pentanoyl]amino]hexanoic Acid
CID 444433
Lys-Ile-Lys
CID 444446
Lys-Val-Lys
CID 448140
Lys-Ile
CID 7010499
Stearoyl Leucine
CID 203427

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid?
The IUPAC name of 2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid (CID 58669431) is 2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid.
What is the SMILES notation for 2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid?
The canonical SMILES for 2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid is CCCCCC(C)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)NC(CCCCC)C(=O)O.
What is the InChIKey of 2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid?
The InChIKey is PWHQDRAYFVUNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55N3O5/c1-6-10-14-18-22(5)26(33)30-23(19-15-11-7-2)27(34)31-24(20-16-12-8-3)28(35)32-25(29(36)37)21-17-13-9-4/h22-25H,6-21H2,1-5H3,(H,30,33)(H,31,34)(H,32,35)(H,36,37).
What are the key properties of 2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid?
2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid has a molecular weight of 525.78 g/mol, XLogP of 5.48, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methylheptanoylamino)heptanoylamino]heptanoylamino]heptanoic acid is sourced from PubChem (CID 58669431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).