2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C36H66N11O5P — CID 173060806

IUPAC2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.CN(CC(=O)O)C(N)=NP(=O)(O)O
InChIInChI=1S/C32H56N8.C4H10N3O5P/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-7(2-3(8)9)4(5)6-13(10,11)12/h17-40H,1-16H2;2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
InChIKeyAFMVEWJHGWMJTL-UHFFFAOYSA-N
MW763.97 g/mol
LogP1.02
Rot. Bonds3

About 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 173060806) has the molecular formula C36H66N11O5P and a molecular weight of 763.97 g/mol. Its IUPAC name is 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID173060806
Molecular FormulaC36H66N11O5P
Molecular Weight763.97 g/mol
Exact Mass763.50
IUPAC Name2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.CN(CC(=O)O)C(N)=NP(=O)(O)O
InChIInChI=1S/C32H56N8.C4H10N3O5P/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-7(2-3(8)9)4(5)6-13(10,11)12/h17-40H,1-16H2;2H2,1H3,(H,8,9)(H4,5,6,10,11,12)
InChIKeyAFMVEWJHGWMJTL-UHFFFAOYSA-N
XLogP1.02
TPSA232.69 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.97
LogP ≤ 51.02
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Related Compounds

dipotassium;2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate
CID 20844331
sodium 2-[methyl-[(Z)-N'-phosphonocarbamimidoyl]amino]acetate
CID 138395770
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;yttrium
CID 173092154
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane;2,2,2-trifluoroacetic acid
CID 173308974
gallanyl acetate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173344238
2-[(N'-dodecylcarbamimidoyl)-methylamino]acetic acid
CID 87453757
2-[[N'-(carboxymethylsulfanyl)carbamimidoyl]-methylamino]acetic acid
CID 123492387
methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520372
ethane-1,2-diol;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;silane
CID 173345571
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane;sulfurochloridic acid
CID 173440522
propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433213

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 173060806) is 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C1CCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3CCCCC63)C3CCCCC53)C3CCCCC43)C2C1.CN(CC(=O)O)C(N)=NP(=O)(O)O.
What is the InChIKey of 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is AFMVEWJHGWMJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8.C4H10N3O5P/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-7(2-3(8)9)4(5)6-13(10,11)12/h17-40H,1-16H2;2H2,1H3,(H,8,9)(H4,5,6,10,11,12).
What are the key properties of 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 763.97 g/mol, XLogP of 1.02, 3 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(N'-phosphonocarbamimidoyl)amino]acetic acid;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 173060806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).