2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid

C37H64N3O11P — CID 91365761

IUPAC2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCCCCCCCOC(=O)OC(OP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)O)OC(OC(=O)OCCCCCCCC)C(C)C)C(C)C
InChIInChI=1S/C37H64N3O11P/c1-8-10-12-14-16-21-25-46-36(43)48-33(28(3)4)50-52(45,39-35(38)40(7)31(32(41)42)27-30-23-19-18-20-24-30)51-34(29(5)6)49-37(44)47-26-22-17-15-13-11-9-2/h18-20,23-24,28-29,31,33-34H,8-17,21-22,25-27H2,1-7H3,(H,41,42)(H2,38,39,45)
InChIKeyCVBLBTUYNHQPHZ-UHFFFAOYSA-N
MW757.90 g/mol
LogP9.06
Rot. Bonds27

About 2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid

2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid (PubChem CID 91365761) has the molecular formula C37H64N3O11P and a molecular weight of 757.90 g/mol. Its IUPAC name is 2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
PubChem CID91365761
Molecular FormulaC37H64N3O11P
Molecular Weight757.90 g/mol
Exact Mass757.43
IUPAC Name2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
SMILESCCCCCCCCOC(=O)OC(OP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)O)OC(OC(=O)OCCCCCCCC)C(C)C)C(C)C
InChIInChI=1S/C37H64N3O11P/c1-8-10-12-14-16-21-25-46-36(43)48-33(28(3)4)50-52(45,39-35(38)40(7)31(32(41)42)27-30-23-19-18-20-24-30)51-34(29(5)6)49-37(44)47-26-22-17-15-13-11-9-2/h18-20,23-24,28-29,31,33-34H,8-17,21-22,25-27H2,1-7H3,(H,41,42)(H2,38,39,45)
InChIKeyCVBLBTUYNHQPHZ-UHFFFAOYSA-N
XLogP9.06
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.90
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 91378113
2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 90887016
2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91498952
2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 90689607
2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
CID 91041436
butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
CID 154433157
2-[[N'-[bis(3-octoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 90804723
2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid
CID 90779524
2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 90697819
2-[[N'-[bis(2-pentoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]hexanoic acid
CID 91500657
2-[[N'-[bis(propan-2-yloxycarbonyloxymethoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoate
CID 86616691

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid (CID 91365761) is 2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid is CCCCCCCCOC(=O)OC(OP(=O)(N=C(N)N(C)C(Cc1ccccc1)C(=O)O)OC(OC(=O)OCCCCCCCC)C(C)C)C(C)C.
What is the InChIKey of 2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid?
The InChIKey is CVBLBTUYNHQPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H64N3O11P/c1-8-10-12-14-16-21-25-46-36(43)48-33(28(3)4)50-52(45,39-35(38)40(7)31(32(41)42)27-30-23-19-18-20-24-30)51-34(29(5)6)49-37(44)47-26-22-17-15-13-11-9-2/h18-20,23-24,28-29,31,33-34H,8-17,21-22,25-27H2,1-7H3,(H,41,42)(H2,38,39,45).
What are the key properties of 2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid?
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid has a molecular weight of 757.90 g/mol, XLogP of 9.06, 27 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 91365761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).