2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide

C32H57N3O3 — CID 4988342

IUPAC2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CCCCCN)C(=O)NCCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C32H57N3O3/c1-9-24(4)29(35-28(36)17-13-12-14-20-33)30(37)34-21-15-16-22-38-27-19-18-25(31(5,6)10-2)23-26(27)32(7,8)11-3/h18-19,23-24,29H,9-17,20-22,33H2,1-8H3,(H,34,37)(H,35,36)
InChIKeyPKNRSAIKXJQGCL-UHFFFAOYSA-N
MW531.83 g/mol
LogP6.39
Rot. Bonds19

About 2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide

2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide (PubChem CID 4988342) has the molecular formula C32H57N3O3 and a molecular weight of 531.83 g/mol. Its IUPAC name is 2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide.

Molecular Properties

Compound Name2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
PubChem CID4988342
Molecular FormulaC32H57N3O3
Molecular Weight531.83 g/mol
Exact Mass531.44
IUPAC Name2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)CCCCCN)C(=O)NCCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC
InChIInChI=1S/C32H57N3O3/c1-9-24(4)29(35-28(36)17-13-12-14-20-33)30(37)34-21-15-16-22-38-27-19-18-25(31(5,6)10-2)23-26(27)32(7,8)11-3/h18-19,23-24,29H,9-17,20-22,33H2,1-8H3,(H,34,37)(H,35,36)
InChIKeyPKNRSAIKXJQGCL-UHFFFAOYSA-N
XLogP6.39
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.83
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide 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

(2S,3R)-2-amino-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide
CID 7297103
1-N,3-N-bis[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-5-methylbenzene-1,3-dicarboxamide
CID 22952679
N-[4-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamoylamino]anilino]formamide
CID 15712326
N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]naphthalene-2-carboxamide
CID 14028667
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butane-1-sulfonic acid
CID 170848277
1-(4-methoxybutoxy)-2,4-bis(2-methylbutan-2-yl)benzene
CID 145479204
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392
3-methyl-2-(pentanoylamino)-N-tricosylpentanamide
CID 88904969
1-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-3-(2,5-dihydroxyphenyl)urea
CID 20615731
2-(1-aminobutyl)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1,3-thiazole-4-carboxamide
CID 3856238
1-butoxy-2,4-bis(2-methylbutan-2-yl)benzene;ethane
CID 145478769
1-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-(3,4-dimethylphenyl)thiourea
CID 19650324

Frequently Asked Questions

What is the IUPAC name of 2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide?
The IUPAC name of 2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide (CID 4988342) is 2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide.
What is the SMILES notation for 2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide?
The canonical SMILES for 2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide is CCC(C)C(NC(=O)CCCCCN)C(=O)NCCCCOc1ccc(C(C)(C)CC)cc1C(C)(C)CC.
What is the InChIKey of 2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide?
The InChIKey is PKNRSAIKXJQGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N3O3/c1-9-24(4)29(35-28(36)17-13-12-14-20-33)30(37)34-21-15-16-22-38-27-19-18-25(31(5,6)10-2)23-26(27)32(7,8)11-3/h18-19,23-24,29H,9-17,20-22,33H2,1-8H3,(H,34,37)(H,35,36).
What are the key properties of 2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide?
2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide has a molecular weight of 531.83 g/mol, XLogP of 6.39, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-aminohexanoylamino)-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-3-methylpentanamide is sourced from PubChem (CID 4988342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).