N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide

C43H48NO8P — CID 118442114

IUPACN-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide
SMILESCP(=O)(CC(O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CN(C=O)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C43H48NO8P/c1-53(47,52-32-39-25-15-6-16-26-39)33-40(46)42(49-29-36-19-9-3-10-20-36)43(50-30-37-21-11-4-12-22-37)41(48-28-35-17-7-2-8-18-35)27-44(34-45)51-31-38-23-13-5-14-24-38/h2-26,34,40-43,46H,27-33H2,1H3/t40?,41-,42+,43-,53?/m0/s1
InChIKeyNTZWMOFTUXKENM-RBUGXZTASA-N
MW737.83 g/mol
LogP7.82
Rot. Bonds23

About N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide

N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide (PubChem CID 118442114) has the molecular formula C43H48NO8P and a molecular weight of 737.83 g/mol. Its IUPAC name is N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide.

Molecular Properties

Compound NameN-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide
PubChem CID118442114
Molecular FormulaC43H48NO8P
Molecular Weight737.83 g/mol
Exact Mass737.31
IUPAC NameN-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide
SMILESCP(=O)(CC(O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CN(C=O)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C43H48NO8P/c1-53(47,52-32-39-25-15-6-16-26-39)33-40(46)42(49-29-36-19-9-3-10-20-36)43(50-30-37-21-11-4-12-22-37)41(48-28-35-17-7-2-8-18-35)27-44(34-45)51-31-38-23-13-5-14-24-38/h2-26,34,40-43,46H,27-33H2,1H3/t40?,41-,42+,43-,53?/m0/s1
InChIKeyNTZWMOFTUXKENM-RBUGXZTASA-N
XLogP7.82
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.83
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide?
The IUPAC name of N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide (CID 118442114) is N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide.
What is the SMILES notation for N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide?
The canonical SMILES for N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide is CP(=O)(CC(O)[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](CN(C=O)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide?
The InChIKey is NTZWMOFTUXKENM-RBUGXZTASA-N. The full InChI is InChI=1S/C43H48NO8P/c1-53(47,52-32-39-25-15-6-16-26-39)33-40(46)42(49-29-36-19-9-3-10-20-36)43(50-30-37-21-11-4-12-22-37)41(48-28-35-17-7-2-8-18-35)27-44(34-45)51-31-38-23-13-5-14-24-38/h2-26,34,40-43,46H,27-33H2,1H3/t40?,41-,42+,43-,53?/m0/s1.
What are the key properties of N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide?
N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide has a molecular weight of 737.83 g/mol, XLogP of 7.82, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide is sourced from PubChem (CID 118442114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).