tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate

C38H62NO9P — CID 58014133

IUPACtert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)C[C@H](O)c1ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c(CO)c1
InChIInChI=1S/C38H62NO9P/c1-36(2,3)45-35(42)39(24-16-10-11-17-25-44-26-18-15-21-30-19-13-12-14-20-30)28-33(41)31-22-23-34(32(27-31)29-40)46-49(43,47-37(4,5)6)48-38(7,8)9/h12-14,19-20,22-23,27,33,40-41H,10-11,15-18,21,24-26,28-29H2,1-9H3/t33-/m0/s1
InChIKeyFZYHAEADRHLJRZ-XIFFEERXSA-N
MW707.89 g/mol
LogP9.17
Rot. Bonds20

About tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate

tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate (PubChem CID 58014133) has the molecular formula C38H62NO9P and a molecular weight of 707.89 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
PubChem CID58014133
Molecular FormulaC38H62NO9P
Molecular Weight707.89 g/mol
Exact Mass707.42
IUPAC Nametert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)C[C@H](O)c1ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c(CO)c1
InChIInChI=1S/C38H62NO9P/c1-36(2,3)45-35(42)39(24-16-10-11-17-25-44-26-18-15-21-30-19-13-12-14-20-30)28-33(41)31-22-23-34(32(27-31)29-40)46-49(43,47-37(4,5)6)48-38(7,8)9/h12-14,19-20,22-23,27,33,40-41H,10-11,15-18,21,24-26,28-29H2,1-9H3/t33-/m0/s1
InChIKeyFZYHAEADRHLJRZ-XIFFEERXSA-N
XLogP9.17
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate (CID 58014133) is tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)C[C@H](O)c1ccc(OP(=O)(OC(C)(C)C)OC(C)(C)C)c(CO)c1.
What is the InChIKey of tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The InChIKey is FZYHAEADRHLJRZ-XIFFEERXSA-N. The full InChI is InChI=1S/C38H62NO9P/c1-36(2,3)45-35(42)39(24-16-10-11-17-25-44-26-18-15-21-30-19-13-12-14-20-30)28-33(41)31-22-23-34(32(27-31)29-40)46-49(43,47-37(4,5)6)48-38(7,8)9/h12-14,19-20,22-23,27,33,40-41H,10-11,15-18,21,24-26,28-29H2,1-9H3/t33-/m0/s1.
What are the key properties of tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate has a molecular weight of 707.89 g/mol, XLogP of 9.17, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryloxy]-3-(hydroxymethyl)phenyl]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate is sourced from PubChem (CID 58014133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).