2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid

C38H56N3O11P — CID 90689607

IUPAC2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
SMILESCC(C)C(OC(=O)OCCCc1ccccc1)OP(=O)(N=C(N)N(C)C(C(=O)O)C1CCCCC1)OC(OC(=O)OCCCc1ccccc1)C(C)C
InChIInChI=1S/C38H56N3O11P/c1-27(2)34(49-37(44)47-25-15-21-29-17-9-6-10-18-29)51-53(46,40-36(39)41(5)32(33(42)43)31-23-13-8-14-24-31)52-35(28(3)4)50-38(45)48-26-16-22-30-19-11-7-12-20-30/h6-7,9-12,17-20,27-28,31-32,34-35H,8,13-16,21-26H2,1-5H3,(H,42,43)(H2,39,40,46)
InChIKeyLSFHAJKBEQHLKG-UHFFFAOYSA-N
MW761.85 g/mol
LogP7.94
Rot. Bonds20

About 2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid

2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid (PubChem CID 90689607) has the molecular formula C38H56N3O11P and a molecular weight of 761.85 g/mol. Its IUPAC name is 2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
PubChem CID90689607
Molecular FormulaC38H56N3O11P
Molecular Weight761.85 g/mol
Exact Mass761.37
IUPAC Name2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
SMILESCC(C)C(OC(=O)OCCCc1ccccc1)OP(=O)(N=C(N)N(C)C(C(=O)O)C1CCCCC1)OC(OC(=O)OCCCc1ccccc1)C(C)C
InChIInChI=1S/C38H56N3O11P/c1-27(2)34(49-37(44)47-25-15-21-29-17-9-6-10-18-29)51-53(46,40-36(39)41(5)32(33(42)43)31-23-13-8-14-24-31)52-35(28(3)4)50-38(45)48-26-16-22-30-19-11-7-12-20-30/h6-7,9-12,17-20,27-28,31-32,34-35H,8,13-16,21-26H2,1-5H3,(H,42,43)(H2,39,40,46)
InChIKeyLSFHAJKBEQHLKG-UHFFFAOYSA-N
XLogP7.94
TPSA185.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.85
LogP ≤ 57.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
The IUPAC name of 2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid (CID 90689607) is 2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid is CC(C)C(OC(=O)OCCCc1ccccc1)OP(=O)(N=C(N)N(C)C(C(=O)O)C1CCCCC1)OC(OC(=O)OCCCc1ccccc1)C(C)C.
What is the InChIKey of 2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
The InChIKey is LSFHAJKBEQHLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N3O11P/c1-27(2)34(49-37(44)47-25-15-21-29-17-9-6-10-18-29)51-53(46,40-36(39)41(5)32(33(42)43)31-23-13-8-14-24-31)52-35(28(3)4)50-38(45)48-26-16-22-30-19-11-7-12-20-30/h6-7,9-12,17-20,27-28,31-32,34-35H,8,13-16,21-26H2,1-5H3,(H,42,43)(H2,39,40,46).
What are the key properties of 2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid?
2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid has a molecular weight of 761.85 g/mol, XLogP of 7.94, 20 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-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid is sourced from PubChem (CID 90689607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).