6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate

C14H28N4O7P- — CID 58871698

IUPAC6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate
SMILESCNC(=O)CC(NC(=O)NCCCCCCOP(=O)([O-])OC)C(=O)NC
InChIInChI=1S/C14H29N4O7P/c1-15-12(19)10-11(13(20)16-2)18-14(21)17-8-6-4-5-7-9-25-26(22,23)24-3/h11H,4-10H2,1-3H3,(H,15,19)(H,16,20)(H,22,23)(H2,17,18,21)/p-1
InChIKeyPTIBRSIBVZLIEG-UHFFFAOYSA-M
MW395.37 g/mol
LogP-0.77
Rot. Bonds13

About 6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate

6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate (PubChem CID 58871698) has the molecular formula C14H28N4O7P- and a molecular weight of 395.37 g/mol. Its IUPAC name is 6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate.

Molecular Properties

Compound Name6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate
PubChem CID58871698
Molecular FormulaC14H28N4O7P-
Molecular Weight395.37 g/mol
Exact Mass395.17
IUPAC Name6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate
SMILESCNC(=O)CC(NC(=O)NCCCCCCOP(=O)([O-])OC)C(=O)NC
InChIInChI=1S/C14H29N4O7P/c1-15-12(19)10-11(13(20)16-2)18-14(21)17-8-6-4-5-7-9-25-26(22,23)24-3/h11H,4-10H2,1-3H3,(H,15,19)(H,16,20)(H,22,23)(H2,17,18,21)/p-1
InChIKeyPTIBRSIBVZLIEG-UHFFFAOYSA-M
XLogP-0.77
TPSA157.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxohexan-3-ylcarbamoylamino)propyl methyl phosphate;methane;molecular hydrogen
CID 159226068
6-[(2-azidoacetyl)amino]hexyl methyl phosphate
CID 59620616
4-[2,6-bis[2-(2-methoxyethoxy)ethoxycarbonylamino]hexanoylamino]butyl methyl phosphate;methane
CID 159356747
12-[7-[2,3-bis(2-methoxyethoxy)propoxy]heptanoylamino]dodecyl methyl phosphate;methane
CID 157271265
heptyl methyl phosphate
CID 22497569
3-methoxy-2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]propanoic acid
CID 81084969
2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777
2-(2-methoxyethoxy)ethyl 2-[6-[[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]carbamoylamino]hexylcarbamoylamino]propanoate
CID 59345980
methyl-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[6-(3-methylsulfanylpropanoylamino)hexoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy-oxidophosphoryl]oxypropoxy]phosphinate
CID 162711085
3-(5-methoxypentylamino)-N-methylbutanamide
CID 115714834
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
3-methoxy-2-(pentylcarbamoylamino)propanoic acid
CID 81086094

Frequently Asked Questions

What is the IUPAC name of 6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate?
The IUPAC name of 6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate (CID 58871698) is 6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate.
What is the SMILES notation for 6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate?
The canonical SMILES for 6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate is CNC(=O)CC(NC(=O)NCCCCCCOP(=O)([O-])OC)C(=O)NC.
What is the InChIKey of 6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate?
The InChIKey is PTIBRSIBVZLIEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29N4O7P/c1-15-12(19)10-11(13(20)16-2)18-14(21)17-8-6-4-5-7-9-25-26(22,23)24-3/h11H,4-10H2,1-3H3,(H,15,19)(H,16,20)(H,22,23)(H2,17,18,21)/p-1.
What are the key properties of 6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate?
6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate has a molecular weight of 395.37 g/mol, XLogP of -0.77, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1,4-bis(methylamino)-1,4-dioxobutan-2-yl]carbamoylamino]hexyl methyl phosphate is sourced from PubChem (CID 58871698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).