butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

C32H62N3O11P — CID 140520365

IUPACbutyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCCCCCCOC(=O)OCCCOP(=O)(/N=C(\N)N(C)CC(=O)OCCCC)OCCCOC(=O)OCCCCCCCC
InChIInChI=1S/C32H62N3O11P/c1-5-8-11-13-15-17-22-41-31(37)43-24-19-26-45-47(39,34-30(33)35(4)28-29(36)40-21-10-7-3)46-27-20-25-44-32(38)42-23-18-16-14-12-9-6-2/h5-28H2,1-4H3,(H2,33,34,39)
InChIKeyLPMYYVDRHUWYMR-UHFFFAOYSA-N
MW695.83 g/mol
LogP7.53
Rot. Bonds30

About butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate

butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 140520365) has the molecular formula C32H62N3O11P and a molecular weight of 695.83 g/mol. Its IUPAC name is butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID140520365
Molecular FormulaC32H62N3O11P
Molecular Weight695.83 g/mol
Exact Mass695.41
IUPAC Namebutyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCCCCCCOC(=O)OCCCOP(=O)(/N=C(\N)N(C)CC(=O)OCCCC)OCCCOC(=O)OCCCCCCCC
InChIInChI=1S/C32H62N3O11P/c1-5-8-11-13-15-17-22-41-31(37)43-24-19-26-45-47(39,34-30(33)35(4)28-29(36)40-21-10-7-3)46-27-20-25-44-32(38)42-23-18-16-14-12-9-6-2/h5-28H2,1-4H3,(H2,33,34,39)
InChIKeyLPMYYVDRHUWYMR-UHFFFAOYSA-N
XLogP7.53
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.83
LogP ≤ 57.53
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 butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate with MolForge

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Related Compounds

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
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433247
propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433213
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520240
2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 90804723
butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
CID 154433157
2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 91449622
methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520372

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (CID 140520365) is butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is CCCCCCCCOC(=O)OCCCOP(=O)(/N=C(\N)N(C)CC(=O)OCCCC)OCCCOC(=O)OCCCCCCCC.
What is the InChIKey of butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is LPMYYVDRHUWYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62N3O11P/c1-5-8-11-13-15-17-22-41-31(37)43-24-19-26-45-47(39,34-30(33)35(4)28-29(36)40-21-10-7-3)46-27-20-25-44-32(38)42-23-18-16-14-12-9-6-2/h5-28H2,1-4H3,(H2,33,34,39).
What are the key properties of butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 695.83 g/mol, XLogP of 7.53, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 140520365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).