3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane

C37H70N8O12 — CID 144806602

IUPAC3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane
SMILESCCC.NC(=O)C(N)=O.NC(=O)C(N)=O.[H]/N=C(\C)CCC(=O)OCCCOC(=O)CC/C(C)=N/[H].[H]/N=C(\C)CCC(=O)OCCCOC(=O)CCC(C)(C)C(C)(C)N
InChIInChI=1S/C17H32N2O4.C13H22N2O4.C3H8.2C2H4N2O2/c1-13(18)7-8-14(20)22-11-6-12-23-15(21)9-10-16(2,3)17(4,5)19;1-10(14)4-6-12(16)18-8-3-9-19-13(17)7-5-11(2)15;1-3-2;2*3-1(5)2(4)6/h18H,6-12,19H2,1-5H3;14-15H,3-9H2,1-2H3;3H2,1-2H3;2*(H2,3,5)(H2,4,6)/b18-13+;14-10+,15-11+;;;
InChIKeyXPBHFWLAIXOKNC-MMKVNUJOSA-N
MW819.01 g/mol
LogP2.26
Rot. Bonds21

About 3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane

3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane (PubChem CID 144806602) has the molecular formula C37H70N8O12 and a molecular weight of 819.01 g/mol. Its IUPAC name is 3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane.

Molecular Properties

Compound Name3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane
PubChem CID144806602
Molecular FormulaC37H70N8O12
Molecular Weight819.01 g/mol
Exact Mass818.51
IUPAC Name3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane
SMILESCCC.NC(=O)C(N)=O.NC(=O)C(N)=O.[H]/N=C(\C)CCC(=O)OCCCOC(=O)CC/C(C)=N/[H].[H]/N=C(\C)CCC(=O)OCCCOC(=O)CCC(C)(C)C(C)(C)N
InChIInChI=1S/C17H32N2O4.C13H22N2O4.C3H8.2C2H4N2O2/c1-13(18)7-8-14(20)22-11-6-12-23-15(21)9-10-16(2,3)17(4,5)19;1-10(14)4-6-12(16)18-8-3-9-19-13(17)7-5-11(2)15;1-3-2;2*3-1(5)2(4)6/h18H,6-12,19H2,1-5H3;14-15H,3-9H2,1-2H3;3H2,1-2H3;2*(H2,3,5)(H2,4,6)/b18-13+;14-10+,15-11+;;;
InChIKeyXPBHFWLAIXOKNC-MMKVNUJOSA-N
XLogP2.26
TPSA375.13 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.01
LogP ≤ 52.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-(3-Iminobutylperoxy)ethoxy]propoxy]ethyl 5-amino-4,4,5-trimethylhexanoate
CID 144806601
3-(4-Iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate
CID 144806603

Frequently Asked Questions

What is the IUPAC name of 3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane?
The IUPAC name of 3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane (CID 144806602) is 3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane.
What is the SMILES notation for 3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane?
The canonical SMILES for 3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane is CCC.NC(=O)C(N)=O.NC(=O)C(N)=O.[H]/N=C(\C)CCC(=O)OCCCOC(=O)CC/C(C)=N/[H].[H]/N=C(\C)CCC(=O)OCCCOC(=O)CCC(C)(C)C(C)(C)N.
What is the InChIKey of 3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane?
The InChIKey is XPBHFWLAIXOKNC-MMKVNUJOSA-N. The full InChI is InChI=1S/C17H32N2O4.C13H22N2O4.C3H8.2C2H4N2O2/c1-13(18)7-8-14(20)22-11-6-12-23-15(21)9-10-16(2,3)17(4,5)19;1-10(14)4-6-12(16)18-8-3-9-19-13(17)7-5-11(2)15;1-3-2;2*3-1(5)2(4)6/h18H,6-12,19H2,1-5H3;14-15H,3-9H2,1-2H3;3H2,1-2H3;2*(H2,3,5)(H2,4,6)/b18-13+;14-10+,15-11+;;;.
What are the key properties of 3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane?
3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane has a molecular weight of 819.01 g/mol, XLogP of 2.26, 21 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-iminopentanoyloxy)propyl 5-amino-4,4,5-trimethylhexanoate;3-(4-iminopentanoyloxy)propyl 4-iminopentanoate;oxamide;propane is sourced from PubChem (CID 144806602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).