[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane

C25H44N4O4 — CID 178057643

IUPAC[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane
SMILESCC.CC(=O)OCc1ccc(NC(=O)C(CCCCN)NC(=O)C(NC(C)C)C(C)C)cc1
InChIInChI=1S/C23H38N4O4.C2H6/c1-15(2)21(25-16(3)4)23(30)27-20(8-6-7-13-24)22(29)26-19-11-9-18(10-12-19)14-31-17(5)28;1-2/h9-12,15-16,20-21,25H,6-8,13-14,24H2,1-5H3,(H,26,29)(H,27,30);1-2H3
InChIKeySYMQDMWJGFMBMW-UHFFFAOYSA-N
MW464.65 g/mol
LogP3.35
Rot. Bonds13

About [4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane

[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane (PubChem CID 178057643) has the molecular formula C25H44N4O4 and a molecular weight of 464.65 g/mol. Its IUPAC name is [4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane.

Molecular Properties

Compound Name[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane
PubChem CID178057643
Molecular FormulaC25H44N4O4
Molecular Weight464.65 g/mol
Exact Mass464.34
IUPAC Name[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane
SMILESCC.CC(=O)OCc1ccc(NC(=O)C(CCCCN)NC(=O)C(NC(C)C)C(C)C)cc1
InChIInChI=1S/C23H38N4O4.C2H6/c1-15(2)21(25-16(3)4)23(30)27-20(8-6-7-13-24)22(29)26-19-11-9-18(10-12-19)14-31-17(5)28;1-2/h9-12,15-16,20-21,25H,6-8,13-14,24H2,1-5H3,(H,26,29)(H,27,30);1-2H3
InChIKeySYMQDMWJGFMBMW-UHFFFAOYSA-N
XLogP3.35
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.65
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane with MolForge

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Related Compounds

[4-[[(2S)-2-[[2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126540205
[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxymethanethioic S-acid
CID 178034027
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 138482614
2-acetamido-6-amino-N-[4-(methoxymethyl)phenyl]hexanamide
CID 146383034
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
[4-[[(2R,5S)-2-(4-aminobutyl)-4-oxo-6-phenyl-5-(propan-2-ylamino)hexanoyl]amino]phenyl]methyl acetate
CID 148651782
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2S)-2-[[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyliodanium
CID 148743505
(2S)-6-amino-2-[(2-amino-3-phenylpropanoyl)amino]-N-[4-(methylaminooxymethyl)phenyl]hexanamide
CID 144894754
[4-[[(2S)-6-amino-2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 163515152
[4-[2-[(3S)-7-amino-2-oxoheptan-3-yl]hydrazinyl]phenyl]methyl acetate
CID 170376321

Frequently Asked Questions

What is the IUPAC name of [4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane?
The IUPAC name of [4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane (CID 178057643) is [4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane.
What is the SMILES notation for [4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane?
The canonical SMILES for [4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane is CC.CC(=O)OCc1ccc(NC(=O)C(CCCCN)NC(=O)C(NC(C)C)C(C)C)cc1.
What is the InChIKey of [4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane?
The InChIKey is SYMQDMWJGFMBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O4.C2H6/c1-15(2)21(25-16(3)4)23(30)27-20(8-6-7-13-24)22(29)26-19-11-9-18(10-12-19)14-31-17(5)28;1-2/h9-12,15-16,20-21,25H,6-8,13-14,24H2,1-5H3,(H,26,29)(H,27,30);1-2H3.
What are the key properties of [4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane?
[4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane has a molecular weight of 464.65 g/mol, XLogP of 3.35, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-amino-2-[[3-methyl-2-(propan-2-ylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl acetate;ethane is sourced from PubChem (CID 178057643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).