2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid

C29H40N3O11P — CID 90779524

IUPAC2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid
SMILESCCCC(C(=O)O)N(C)C(N)=NP(=O)(OCCCOC(=O)OCc1ccccc1)OCCCOC(=O)OCc1ccccc1
InChIInChI=1S/C29H40N3O11P/c1-3-12-25(26(33)34)32(2)27(30)31-44(37,42-19-10-17-38-28(35)40-21-23-13-6-4-7-14-23)43-20-11-18-39-29(36)41-22-24-15-8-5-9-16-24/h4-9,13-16,25H,3,10-12,17-22H2,1-2H3,(H,33,34)(H2,30,31,37)
InChIKeyQIITWFWLPVYHIS-UHFFFAOYSA-N
MW637.62 g/mol
LogP5.11
Rot. Bonds19

About 2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid

2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid (PubChem CID 90779524) has the molecular formula C29H40N3O11P and a molecular weight of 637.62 g/mol. Its IUPAC name is 2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid
PubChem CID90779524
Molecular FormulaC29H40N3O11P
Molecular Weight637.62 g/mol
Exact Mass637.24
IUPAC Name2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid
SMILESCCCC(C(=O)O)N(C)C(N)=NP(=O)(OCCCOC(=O)OCc1ccccc1)OCCCOC(=O)OCc1ccccc1
InChIInChI=1S/C29H40N3O11P/c1-3-12-25(26(33)34)32(2)27(30)31-44(37,42-19-10-17-38-28(35)40-21-23-13-6-4-7-14-23)43-20-11-18-39-29(36)41-22-24-15-8-5-9-16-24/h4-9,13-16,25H,3,10-12,17-22H2,1-2H3,(H,33,34)(H2,30,31,37)
InChIKeyQIITWFWLPVYHIS-UHFFFAOYSA-N
XLogP5.11
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.62
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic 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[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 91171245
2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91498952
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
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433247
2-[[N'-[bis(4-butoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 91449622
propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433242
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761
benzyl [benzyl(butoxy)phosphoryl] carbonate
CID 174406091
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(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid?
The IUPAC name of 2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid (CID 90779524) is 2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid.
What is the SMILES notation for 2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid?
The canonical SMILES for 2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid is CCCC(C(=O)O)N(C)C(N)=NP(=O)(OCCCOC(=O)OCc1ccccc1)OCCCOC(=O)OCc1ccccc1.
What is the InChIKey of 2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid?
The InChIKey is QIITWFWLPVYHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N3O11P/c1-3-12-25(26(33)34)32(2)27(30)31-44(37,42-19-10-17-38-28(35)40-21-23-13-6-4-7-14-23)43-20-11-18-39-29(36)41-22-24-15-8-5-9-16-24/h4-9,13-16,25H,3,10-12,17-22H2,1-2H3,(H,33,34)(H2,30,31,37).
What are the key properties of 2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid?
2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid has a molecular weight of 637.62 g/mol, XLogP of 5.11, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid is sourced from PubChem (CID 90779524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).