2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid

C26H41N3O5 — CID 22569061

IUPAC2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NCc1ccccc1C(=O)O
InChIInChI=1S/C26H41N3O5/c1-16(2)11-20(15-30)28-25(32)23(13-18(5)6)29-24(31)22(12-17(3)4)27-14-19-9-7-8-10-21(19)26(33)34/h7-10,15-18,20,22-23,27H,11-14H2,1-6H3,(H,28,32)(H,29,31)(H,33,34)
InChIKeyAXZAIGYYGRNPLD-UHFFFAOYSA-N
MW475.63 g/mol
LogP3.15
Rot. Bonds15

About 2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid

2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid (PubChem CID 22569061) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is 2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid
PubChem CID22569061
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Name2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid
SMILESCC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NCc1ccccc1C(=O)O
InChIInChI=1S/C26H41N3O5/c1-16(2)11-20(15-30)28-25(32)23(13-18(5)6)29-24(31)22(12-17(3)4)27-14-19-9-7-8-10-21(19)26(33)34/h7-10,15-18,20,22-23,27H,11-14H2,1-6H3,(H,28,32)(H,29,31)(H,33,34)
InChIKeyAXZAIGYYGRNPLD-UHFFFAOYSA-N
XLogP3.15
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic 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

2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
[(4S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl]carbamic acid
CID 118496591
benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
CID 175904796
2-[(5-methylhexan-2-ylamino)methyl]benzoic acid
CID 103252215
2-[(butan-2-ylamino)methyl]benzoic acid;N-methylformamide
CID 88622660
2-[(1-hydroxypropan-2-ylamino)methyl]benzoic acid
CID 103238312
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-(1-oxopentan-2-ylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 53230012
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 11754711

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid (CID 22569061) is 2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid is CC(C)CC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NCc1ccccc1C(=O)O.
What is the InChIKey of 2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid?
The InChIKey is AXZAIGYYGRNPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-16(2)11-20(15-30)28-25(32)23(13-18(5)6)29-24(31)22(12-17(3)4)27-14-19-9-7-8-10-21(19)26(33)34/h7-10,15-18,20,22-23,27H,11-14H2,1-6H3,(H,28,32)(H,29,31)(H,33,34).
What are the key properties of 2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid?
2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid has a molecular weight of 475.63 g/mol, XLogP of 3.15, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-methyl-1-[[4-methyl-1-[(4-methyl-1-oxopentan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 22569061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).