2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid

C40H65N2O10P — CID 69034533

IUPAC2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c(CNCC(=O)O)c1
InChIInChI=1S/C40H65N2O10P/c1-38(2,3)49-37(46)42(24-16-10-11-17-25-48-26-18-15-21-31-19-13-12-14-20-31)30-34(43)32-22-23-35(33(27-32)28-41-29-36(44)45)50-53(47,51-39(4,5)6)52-40(7,8)9/h12-14,19-20,22-23,27,34,41,43H,10-11,15-18,21,24-26,28-30H2,1-9H3,(H,44,45)
InChIKeyCYRGVPXBNYUDOK-UHFFFAOYSA-N
MW764.94 g/mol
LogP8.85
Rot. Bonds23

About 2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid

2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid (PubChem CID 69034533) has the molecular formula C40H65N2O10P and a molecular weight of 764.94 g/mol. Its IUPAC name is 2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid
PubChem CID69034533
Molecular FormulaC40H65N2O10P
Molecular Weight764.94 g/mol
Exact Mass764.44
IUPAC Name2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c(CNCC(=O)O)c1
InChIInChI=1S/C40H65N2O10P/c1-38(2,3)49-37(46)42(24-16-10-11-17-25-48-26-18-15-21-31-19-13-12-14-20-31)30-34(43)32-22-23-35(33(27-32)28-41-29-36(44)45)50-53(47,51-39(4,5)6)52-40(7,8)9/h12-14,19-20,22-23,27,34,41,43H,10-11,15-18,21,24-26,28-30H2,1-9H3,(H,44,45)
InChIKeyCYRGVPXBNYUDOK-UHFFFAOYSA-N
XLogP8.85
TPSA153.09 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.94
LogP ≤ 58.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid?
The IUPAC name of 2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid (CID 69034533) is 2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid is CC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(O)c1ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c(CNCC(=O)O)c1.
What is the InChIKey of 2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid?
The InChIKey is CYRGVPXBNYUDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65N2O10P/c1-38(2,3)49-37(46)42(24-16-10-11-17-25-48-26-18-15-21-31-19-13-12-14-20-31)30-34(43)32-22-23-35(33(27-32)28-41-29-36(44)45)50-53(47,51-39(4,5)6)52-40(7,8)9/h12-14,19-20,22-23,27,34,41,43H,10-11,15-18,21,24-26,28-30H2,1-9H3,(H,44,45).
What are the key properties of 2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid?
2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid has a molecular weight of 764.94 g/mol, XLogP of 8.85, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methylamino]acetic acid is sourced from PubChem (CID 69034533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).