methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

C25H44N3O11P — CID 140520372

IUPACmethyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)/C(N)=N\P(=O)(OCCCOC(=O)OC1CCCCC1)OCCCOC(=O)OC1CCCCC1
InChIInChI=1S/C25H44N3O11P/c1-28(19-22(29)33-2)23(26)27-40(32,36-17-9-15-34-24(30)38-20-11-5-3-6-12-20)37-18-10-16-35-25(31)39-21-13-7-4-8-14-21/h20-21H,3-19H2,1-2H3,(H2,26,27,32)
InChIKeyWWMDKIWHWLLRQS-UHFFFAOYSA-N
MW593.61 g/mol
LogP4.30
Rot. Bonds15

About methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 140520372) has the molecular formula C25H44N3O11P and a molecular weight of 593.61 g/mol. Its IUPAC name is methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID140520372
Molecular FormulaC25H44N3O11P
Molecular Weight593.61 g/mol
Exact Mass593.27
IUPAC Namemethyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCOC(=O)CN(C)/C(N)=N\P(=O)(OCCCOC(=O)OC1CCCCC1)OCCCOC(=O)OC1CCCCC1
InChIInChI=1S/C25H44N3O11P/c1-28(19-22(29)33-2)23(26)27-40(32,36-17-9-15-34-24(30)38-20-11-5-3-6-12-20)37-18-10-16-35-25(31)39-21-13-7-4-8-14-21/h20-21H,3-19H2,1-2H3,(H2,26,27,32)
InChIKeyWWMDKIWHWLLRQS-UHFFFAOYSA-N
XLogP4.30
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.61
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate with MolForge

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Related Compounds

propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433213
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520365
butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520360
butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154363623
butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154234214
ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154316355
2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 91157861
ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520240
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
dicyclononyl carbonate
CID 139618210
butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
CID 154433157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (CID 140520372) is methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is COC(=O)CN(C)/C(N)=N\P(=O)(OCCCOC(=O)OC1CCCCC1)OCCCOC(=O)OC1CCCCC1.
What is the InChIKey of methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is WWMDKIWHWLLRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N3O11P/c1-28(19-22(29)33-2)23(26)27-40(32,36-17-9-15-34-24(30)38-20-11-5-3-6-12-20)37-18-10-16-35-25(31)39-21-13-7-4-8-14-21/h20-21H,3-19H2,1-2H3,(H2,26,27,32).
What are the key properties of methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 593.61 g/mol, XLogP of 4.30, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 140520372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).