ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide

C34H66N8O6 — CID 171080126

IUPACethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide
SMILESCC.CC(C)C(=O)C(CCCCNC(=O)CCc1cn(C(C)(C)CO)nn1)C(N)=O.CNC(CCCCNC(=O)CCC(C)C)C(N)=O
InChIInChI=1S/C19H33N5O4.C13H27N3O2.C2H6/c1-13(2)17(27)15(18(20)28)7-5-6-10-21-16(26)9-8-14-11-24(23-22-14)19(3,4)12-25;1-10(2)7-8-12(17)16-9-5-4-6-11(15-3)13(14)18;1-2/h11,13,15,25H,5-10,12H2,1-4H3,(H2,20,28)(H,21,26);10-11,15H,4-9H2,1-3H3,(H2,14,18)(H,16,17);1-2H3
InChIKeyPZWDNICBLMOHFY-UHFFFAOYSA-N
MW682.95 g/mol
LogP2.36
Rot. Bonds23

About ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide

ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide (PubChem CID 171080126) has the molecular formula C34H66N8O6 and a molecular weight of 682.95 g/mol. Its IUPAC name is ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide.

Molecular Properties

Compound Nameethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide
PubChem CID171080126
Molecular FormulaC34H66N8O6
Molecular Weight682.95 g/mol
Exact Mass682.51
IUPAC Nameethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide
SMILESCC.CC(C)C(=O)C(CCCCNC(=O)CCc1cn(C(C)(C)CO)nn1)C(N)=O.CNC(CCCCNC(=O)CCC(C)C)C(N)=O
InChIInChI=1S/C19H33N5O4.C13H27N3O2.C2H6/c1-13(2)17(27)15(18(20)28)7-5-6-10-21-16(26)9-8-14-11-24(23-22-14)19(3,4)12-25;1-10(2)7-8-12(17)16-9-5-4-6-11(15-3)13(14)18;1-2/h11,13,15,25H,5-10,12H2,1-4H3,(H2,20,28)(H,21,26);10-11,15H,4-9H2,1-3H3,(H2,14,18)(H,16,17);1-2H3
InChIKeyPZWDNICBLMOHFY-UHFFFAOYSA-N
XLogP2.36
TPSA224.42 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.95
LogP ≤ 52.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide with MolForge

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Related Compounds

2-(2-methylpropanoyl)-6-[3-(1-propan-2-yltriazol-4-yl)propanoylamino]hexanamide
CID 170201705
N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide
CID 164570028
3-(2,5-dioxopyrrol-1-yl)-N-[(5S)-5-(methylamino)-6-oxo-6-thiophosphorosohexyl]propanamide;6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-(methylamino)hexanamide
CID 90738060
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
CID 167610707
CID 167610707
4-methyl-N-[(5S)-6-oxo-5-(propan-2-ylamino)heptyl]pentanamide
CID 146520641
6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-2-(methylamino)hexanamide
CID 20710719
3-methyl-N-[(5S)-5-(methylamino)-6-oxoheptyl]butanamide
CID 170086271
N-[7-methyl-6-oxo-5-(propan-2-ylamino)octyl]butanamide
CID 59260631
ethane;2-methyl-6-[4-(4-methylphenyl)butanoylamino]hexanoic acid
CID 162728508
2-hydroxy-N-(7-methyloctyl)acetamide
CID 134467211
3-hydroxy-N-[2-(5-methylhexylamino)-2-oxoethyl]propanamide
CID 176567984

Frequently Asked Questions

What is the IUPAC name of ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide?
The IUPAC name of ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide (CID 171080126) is ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide.
What is the SMILES notation for ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide?
The canonical SMILES for ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide is CC.CC(C)C(=O)C(CCCCNC(=O)CCc1cn(C(C)(C)CO)nn1)C(N)=O.CNC(CCCCNC(=O)CCC(C)C)C(N)=O.
What is the InChIKey of ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide?
The InChIKey is PZWDNICBLMOHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O4.C13H27N3O2.C2H6/c1-13(2)17(27)15(18(20)28)7-5-6-10-21-16(26)9-8-14-11-24(23-22-14)19(3,4)12-25;1-10(2)7-8-12(17)16-9-5-4-6-11(15-3)13(14)18;1-2/h11,13,15,25H,5-10,12H2,1-4H3,(H2,20,28)(H,21,26);10-11,15H,4-9H2,1-3H3,(H2,14,18)(H,16,17);1-2H3.
What are the key properties of ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide?
ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide has a molecular weight of 682.95 g/mol, XLogP of 2.36, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-[3-[1-(1-hydroxy-2-methylpropan-2-yl)triazol-4-yl]propanoylamino]-2-(2-methylpropanoyl)hexanamide;2-(methylamino)-6-(4-methylpentanoylamino)hexanamide is sourced from PubChem (CID 171080126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).