N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide

C34H41N3O4 — CID 149222742

IUPACN-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide
SMILESCC(C)C(C(=O)NCNC(=O)CC#CC#CCC(=O)NCCC(=O)C(c1ccccc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C34H41N3O4/c1-25(2)31(26-16-10-8-11-17-26)33(41)37-24-36-30(40)21-15-7-6-14-20-29(39)35-23-22-28(38)32(34(3,4)5)27-18-12-9-13-19-27/h8-13,16-19,25,31-32H,20-24H2,1-5H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyXITNFJRLSGDHER-UHFFFAOYSA-N
MW555.72 g/mol
LogP4.31
Rot. Bonds12

About N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide

N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide (PubChem CID 149222742) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide.

Molecular Properties

Compound NameN-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide
PubChem CID149222742
Molecular FormulaC34H41N3O4
Molecular Weight555.72 g/mol
Exact Mass555.31
IUPAC NameN-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide
SMILESCC(C)C(C(=O)NCNC(=O)CC#CC#CCC(=O)NCCC(=O)C(c1ccccc1)C(C)(C)C)c1ccccc1
InChIInChI=1S/C34H41N3O4/c1-25(2)31(26-16-10-8-11-17-26)33(41)37-24-36-30(40)21-15-7-6-14-20-29(39)35-23-22-28(38)32(34(3,4)5)27-18-12-9-13-19-27/h8-13,16-19,25,31-32H,20-24H2,1-5H3,(H,35,39)(H,36,40)(H,37,41)
InChIKeyXITNFJRLSGDHER-UHFFFAOYSA-N
XLogP4.31
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.72
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide?
The IUPAC name of N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide (CID 149222742) is N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide.
What is the SMILES notation for N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide?
The canonical SMILES for N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide is CC(C)C(C(=O)NCNC(=O)CC#CC#CCC(=O)NCCC(=O)C(c1ccccc1)C(C)(C)C)c1ccccc1.
What is the InChIKey of N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide?
The InChIKey is XITNFJRLSGDHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-25(2)31(26-16-10-8-11-17-26)33(41)37-24-36-30(40)21-15-7-6-14-20-29(39)35-23-22-28(38)32(34(3,4)5)27-18-12-9-13-19-27/h8-13,16-19,25,31-32H,20-24H2,1-5H3,(H,35,39)(H,36,40)(H,37,41).
What are the key properties of N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide?
N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide has a molecular weight of 555.72 g/mol, XLogP of 4.31, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5-dimethyl-3-oxo-4-phenylhexyl)-N'-[[(3-methyl-2-phenylbutanoyl)amino]methyl]octa-3,5-diynediamide is sourced from PubChem (CID 149222742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).