4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide

C25H40N4O3S2 — CID 162478688

IUPAC4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)C#CNC(=O)COCCNC(SSC(C)C)c1ccc(C(=O)NCCNC(C)C)cc1
InChIInChI=1S/C25H40N4O3S2/c1-18(2)11-12-27-23(30)17-32-16-15-29-25(34-33-20(5)6)22-9-7-21(8-10-22)24(31)28-14-13-26-19(3)4/h7-10,18-20,25-26,29H,13-17H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyCTISBYXSHOYSNB-UHFFFAOYSA-N
MW508.75 g/mol
LogP3.54
Rot. Bonds15

About 4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide

4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide (PubChem CID 162478688) has the molecular formula C25H40N4O3S2 and a molecular weight of 508.75 g/mol. Its IUPAC name is 4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide
PubChem CID162478688
Molecular FormulaC25H40N4O3S2
Molecular Weight508.75 g/mol
Exact Mass508.25
IUPAC Name4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide
SMILESCC(C)C#CNC(=O)COCCNC(SSC(C)C)c1ccc(C(=O)NCCNC(C)C)cc1
InChIInChI=1S/C25H40N4O3S2/c1-18(2)11-12-27-23(30)17-32-16-15-29-25(34-33-20(5)6)22-9-7-21(8-10-22)24(31)28-14-13-26-19(3)4/h7-10,18-20,25-26,29H,13-17H2,1-6H3,(H,27,30)(H,28,31)
InChIKeyCTISBYXSHOYSNB-UHFFFAOYSA-N
XLogP3.54
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.75
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(methylamino)prop-1-ynyl]-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 169214944
4-(3-methylpent-1-ynyl)-N-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 170007842
N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]-4-propan-2-ylbenzamide
CID 108574844
N-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-4-(3-methylbut-1-ynyl)benzamide
CID 142616395
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
1-[2-ethoxyethoxy(sulfosulfanyl)methyl]-4-[2-(propan-2-ylamino)ethylcarbamoyl]benzene
CID 170184276
N-[2-[2-(diethylamino)ethoxy]ethyl]-4-propan-2-ylbenzamide
CID 110425052
4-[(methyldisulfanyl)-[2-(7-methyl-2-oxooct-5-ynoxy)ethoxy]methyl]-N-(4-methylpentyl)benzamide
CID 163413309
4-amino-N-[2-[[2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetyl]amino]ethyl]benzamide
CID 90278399
3-hydroxy-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62664549
3-[2-azido-2-[2-[2-[2-(4-methylpent-2-ynoxy)ethylamino]-2-oxoethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 159308381
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide?
The IUPAC name of 4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide (CID 162478688) is 4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide.
What is the SMILES notation for 4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide?
The canonical SMILES for 4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide is CC(C)C#CNC(=O)COCCNC(SSC(C)C)c1ccc(C(=O)NCCNC(C)C)cc1.
What is the InChIKey of 4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide?
The InChIKey is CTISBYXSHOYSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O3S2/c1-18(2)11-12-27-23(30)17-32-16-15-29-25(34-33-20(5)6)22-9-7-21(8-10-22)24(31)28-14-13-26-19(3)4/h7-10,18-20,25-26,29H,13-17H2,1-6H3,(H,27,30)(H,28,31).
What are the key properties of 4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide?
4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide has a molecular weight of 508.75 g/mol, XLogP of 3.54, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(3-methylbut-1-ynylamino)-2-oxoethoxy]ethylamino]-(propan-2-yldisulfanyl)methyl]-N-[2-(propan-2-ylamino)ethyl]benzamide is sourced from PubChem (CID 162478688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).