butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate

C34H50N3O11P — CID 154433247

IUPACbutyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)C(N)=NP(=O)(OCCCCOC(=O)OCCc1ccccc1)OCCCCOC(=O)OCCc1ccccc1
InChIInChI=1S/C34H50N3O11P/c1-3-4-21-42-31(38)28-37(2)32(35)36-49(41,47-24-13-11-22-43-33(39)45-26-19-29-15-7-5-8-16-29)48-25-14-12-23-44-34(40)46-27-20-30-17-9-6-10-18-30/h5-10,15-18H,3-4,11-14,19-28H2,1-2H3,(H2,35,36,41)
InChIKeyWICVSHXDGGUDSC-UHFFFAOYSA-N
MW707.76 g/mol
LogP6.07
Rot. Bonds24

About butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate

butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 154433247) has the molecular formula C34H50N3O11P and a molecular weight of 707.76 g/mol. Its IUPAC name is butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID154433247
Molecular FormulaC34H50N3O11P
Molecular Weight707.76 g/mol
Exact Mass707.32
IUPAC Namebutyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCCOC(=O)CN(C)C(N)=NP(=O)(OCCCCOC(=O)OCCc1ccccc1)OCCCCOC(=O)OCCc1ccccc1
InChIInChI=1S/C34H50N3O11P/c1-3-4-21-42-31(38)28-37(2)32(35)36-49(41,47-24-13-11-22-43-33(39)45-26-19-29-15-7-5-8-16-29)48-25-14-12-23-44-34(40)46-27-20-30-17-9-6-10-18-30/h5-10,15-18H,3-4,11-14,19-28H2,1-2H3,(H2,35,36,41)
InChIKeyWICVSHXDGGUDSC-UHFFFAOYSA-N
XLogP6.07
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.76
LogP ≤ 56.07
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-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate with MolForge

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Related Compounds

propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
butyl 2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154363623
propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433242
butyl 2-[[(E)-N'-[bis(3-pentoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520360
butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520365
butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154234214
2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 90697819
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520240
ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154316355
2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91498952

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate (CID 154433247) is butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate is CCCCOC(=O)CN(C)C(N)=NP(=O)(OCCCCOC(=O)OCCc1ccccc1)OCCCCOC(=O)OCCc1ccccc1.
What is the InChIKey of butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is WICVSHXDGGUDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N3O11P/c1-3-4-21-42-31(38)28-37(2)32(35)36-49(41,47-24-13-11-22-43-33(39)45-26-19-29-15-7-5-8-16-29)48-25-14-12-23-44-34(40)46-27-20-30-17-9-6-10-18-30/h5-10,15-18H,3-4,11-14,19-28H2,1-2H3,(H2,35,36,41).
What are the key properties of butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 707.76 g/mol, XLogP of 6.07, 24 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 154433247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).