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

C27H48N3O11P — CID 154433213

IUPACpropyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCOC(=O)CN(C)C(N)=NP(=O)(OCCCOC(=O)OC1CCCCC1)OCCCOC(=O)OC1CCCCC1
InChIInChI=1S/C27H48N3O11P/c1-3-16-35-24(31)21-30(2)25(28)29-42(34,38-19-10-17-36-26(32)40-22-12-6-4-7-13-22)39-20-11-18-37-27(33)41-23-14-8-5-9-15-23/h22-23H,3-21H2,1-2H3,(H2,28,29,34)
InChIKeyBCBZENAITYAAFA-UHFFFAOYSA-N
MW621.67 g/mol
LogP5.08
Rot. Bonds17

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

propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (PubChem CID 154433213) has the molecular formula C27H48N3O11P and a molecular weight of 621.67 g/mol. Its IUPAC name is propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namepropyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
PubChem CID154433213
Molecular FormulaC27H48N3O11P
Molecular Weight621.67 g/mol
Exact Mass621.30
IUPAC Namepropyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
SMILESCCCOC(=O)CN(C)C(N)=NP(=O)(OCCCOC(=O)OC1CCCCC1)OCCCOC(=O)OC1CCCCC1
InChIInChI=1S/C27H48N3O11P/c1-3-16-35-24(31)21-30(2)25(28)29-42(34,38-19-10-17-36-26(32)40-22-12-6-4-7-13-22)39-20-11-18-37-27(33)41-23-14-8-5-9-15-23/h22-23H,3-21H2,1-2H3,(H2,28,29,34)
InChIKeyBCBZENAITYAAFA-UHFFFAOYSA-N
XLogP5.08
TPSA174.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.67
LogP ≤ 55.08
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 propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate with MolForge

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Related Compounds

methyl 2-[[(Z)-N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520372
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
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
methyl 2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433187
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
butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433247
butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
CID 154433157
2-[[N'-[bis(3-ethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 91157861

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate (CID 154433213) is propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is CCCOC(=O)CN(C)C(N)=NP(=O)(OCCCOC(=O)OC1CCCCC1)OCCCOC(=O)OC1CCCCC1.
What is the InChIKey of propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
The InChIKey is BCBZENAITYAAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N3O11P/c1-3-16-35-24(31)21-30(2)25(28)29-42(34,38-19-10-17-36-26(32)40-22-12-6-4-7-13-22)39-20-11-18-37-27(33)41-23-14-8-5-9-15-23/h22-23H,3-21H2,1-2H3,(H2,28,29,34).
What are the key properties of propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate?
propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate has a molecular weight of 621.67 g/mol, XLogP of 5.08, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[N'-[bis(3-cyclohexyloxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 154433213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).