3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide

C24H43N7O8S — CID 154597584

IUPAC3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide
SMILESCCC(CC(CC(C)C(N)=O)C(=O)NCCCCCNC(=O)CN=[N+]=[N-])C(=O)NCCOCC1CCOS1(=O)=O
InChIInChI=1S/C24H43N7O8S/c1-3-18(23(34)29-10-12-38-16-20-7-11-39-40(20,36)37)14-19(13-17(2)22(25)33)24(35)28-9-6-4-5-8-27-21(32)15-30-31-26/h17-20H,3-16H2,1-2H3,(H2,25,33)(H,27,32)(H,28,35)(H,29,34)
InChIKeyYKYZHPHMIOWZES-UHFFFAOYSA-N
MW589.72 g/mol
LogP0.49
Rot. Bonds21

About 3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide

3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide (PubChem CID 154597584) has the molecular formula C24H43N7O8S and a molecular weight of 589.72 g/mol. Its IUPAC name is 3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide.

Molecular Properties

Compound Name3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide
PubChem CID154597584
Molecular FormulaC24H43N7O8S
Molecular Weight589.72 g/mol
Exact Mass589.29
IUPAC Name3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide
SMILESCCC(CC(CC(C)C(N)=O)C(=O)NCCCCCNC(=O)CN=[N+]=[N-])C(=O)NCCOCC1CCOS1(=O)=O
InChIInChI=1S/C24H43N7O8S/c1-3-18(23(34)29-10-12-38-16-20-7-11-39-40(20,36)37)14-19(13-17(2)22(25)33)24(35)28-9-6-4-5-8-27-21(32)15-30-31-26/h17-20H,3-16H2,1-2H3,(H2,25,33)(H,27,32)(H,28,35)(H,29,34)
InChIKeyYKYZHPHMIOWZES-UHFFFAOYSA-N
XLogP0.49
TPSA231.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.72
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide with MolForge

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Related Compounds

[3-[[7-amino-4-[5-[(2-azidoacetyl)amino]pentylcarbamoyl]-2-ethyl-6-methyl-7-oxoheptanoyl]amino]phenyl]boronic acid
CID 154597594
N-[5-[(2-azidoacetyl)amino]pentyl]-2-methylbutanamide
CID 153280143
sodium;3-N-[5-[(2-azidoacetyl)amino]pentyl]-1-methylhexane-1,3,5-tricarboxamide;N-[5-[(2-azidoacetyl)amino]pentyl]prop-2-enamide;N-[5-[(2-bromoacetyl)amino]pentyl]prop-2-enamide;deuterio(fluoro)methane;azide
CID 158394576
N'-[5-[(2-bromoacetyl)amino]pentyl]-2-ethyl-4-methylpentanediamide
CID 90068818
2-azido-N-octylacetamide
CID 91620085
butyl N-[3-[2-[2-[3-[(2-azidoacetyl)amino]propoxy]ethoxy]ethoxy]propyl]carbamate
CID 86649097
N-(4-azidobutyl)-2-ethylhexanamide
CID 106386552
azane;N'-decyl-2-ethyl-4-methylpentanediamide;methane
CID 160939123
N-(4-aminobutyl)-2-azidoacetamide
CID 137350213
methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate
CID 118655343
6-[(2-azidoacetyl)amino]hexyl methyl phosphate
CID 59620616
N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide
CID 166038658

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide?
The IUPAC name of 3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide (CID 154597584) is 3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide.
What is the SMILES notation for 3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide?
The canonical SMILES for 3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide is CCC(CC(CC(C)C(N)=O)C(=O)NCCCCCNC(=O)CN=[N+]=[N-])C(=O)NCCOCC1CCOS1(=O)=O.
What is the InChIKey of 3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide?
The InChIKey is YKYZHPHMIOWZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N7O8S/c1-3-18(23(34)29-10-12-38-16-20-7-11-39-40(20,36)37)14-19(13-17(2)22(25)33)24(35)28-9-6-4-5-8-27-21(32)15-30-31-26/h17-20H,3-16H2,1-2H3,(H2,25,33)(H,27,32)(H,28,35)(H,29,34).
What are the key properties of 3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide?
3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide has a molecular weight of 589.72 g/mol, XLogP of 0.49, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-[(2-azidoacetyl)amino]pentyl]-5-N-[2-[(2,2-dioxooxathiolan-3-yl)methoxy]ethyl]-1-methylheptane-1,3,5-tricarboxamide is sourced from PubChem (CID 154597584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).