propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate

C33H48N3O11P — CID 140520465

IUPACpropyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCOC(=O)CN(C)/C(N)=N/P(=O)(OCCCOC(=O)OCCCc1ccccc1)OCCCOC(=O)OCCCc1ccccc1
InChIInChI=1S/C33H48N3O11P/c1-3-20-41-30(37)27-36(2)31(34)35-48(40,46-25-12-23-44-32(38)42-21-10-18-28-14-6-4-7-15-28)47-26-13-24-45-33(39)43-22-11-19-29-16-8-5-9-17-29/h4-9,14-17H,3,10-13,18-27H2,1-2H3,(H2,34,35,40)
InChIKeyBWOGFUSPNMZIBE-UHFFFAOYSA-N
MW693.73 g/mol
LogP5.68
Rot. Bonds23

About propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate

propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 140520465) has the molecular formula C33H48N3O11P and a molecular weight of 693.73 g/mol. Its IUPAC name is propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namepropyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID140520465
Molecular FormulaC33H48N3O11P
Molecular Weight693.73 g/mol
Exact Mass693.30
IUPAC Namepropyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCOC(=O)CN(C)/C(N)=N/P(=O)(OCCCOC(=O)OCCCc1ccccc1)OCCCOC(=O)OCCCc1ccccc1
InChIInChI=1S/C33H48N3O11P/c1-3-20-41-30(37)27-36(2)31(34)35-48(40,46-25-12-23-44-32(38)42-21-10-18-28-14-6-4-7-15-28)47-26-13-24-45-33(39)43-22-11-19-29-16-8-5-9-17-29/h4-9,14-17H,3,10-13,18-27H2,1-2H3,(H2,34,35,40)
InChIKeyBWOGFUSPNMZIBE-UHFFFAOYSA-N
XLogP5.68
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.73
LogP ≤ 55.68
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'}

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Related Compounds

butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433247
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
2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 91171245
butyl 2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154234214
butyl 2-[[(E)-N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520365
ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520240
propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433213
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid
CID 90779524
ethyl 2-[[N'-[bis(2-ethoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154316355
2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate (CID 140520465) is propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate is CCCOC(=O)CN(C)/C(N)=N/P(=O)(OCCCOC(=O)OCCCc1ccccc1)OCCCOC(=O)OCCCc1ccccc1.
What is the InChIKey of propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is BWOGFUSPNMZIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N3O11P/c1-3-20-41-30(37)27-36(2)31(34)35-48(40,46-25-12-23-44-32(38)42-21-10-18-28-14-6-4-7-15-28)47-26-13-24-45-33(39)43-22-11-19-29-16-8-5-9-17-29/h4-9,14-17H,3,10-13,18-27H2,1-2H3,(H2,34,35,40).
What are the key properties of propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate?
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 693.73 g/mol, XLogP of 5.68, 23 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 140520465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).