N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine

C73H86N2O9 — CID 161410423

IUPACN-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine
SMILESCCC(NOCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CC)OCc1ccccc1.CCC([C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CC)OCc1ccccc1)N(C=O)OCc1ccccc1
InChIInChI=1S/C37H43NO5.C36H43NO4/c1-3-34(38(29-39)43-28-33-23-15-8-16-24-33)36(41-26-31-19-11-6-12-20-31)37(42-27-32-21-13-7-14-22-32)35(4-2)40-25-30-17-9-5-10-18-30;1-3-33(37-41-28-32-23-15-8-16-24-32)35(39-26-30-19-11-6-12-20-30)36(40-27-31-21-13-7-14-22-31)34(4-2)38-25-29-17-9-5-10-18-29/h5-24,29,34-37H,3-4,25-28H2,1-2H3;5-24,33-37H,3-4,25-28H2,1-2H3/t34?,35-,36+,37-;33?,34-,35+,36-/m11/s1
InChIKeyVVJWZCXHZWHWDE-LAGVDGNXSA-N
MW1135.50 g/mol
LogP15.17
Rot. Bonds37

About N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine

N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine (PubChem CID 161410423) has the molecular formula C73H86N2O9 and a molecular weight of 1135.50 g/mol. Its IUPAC name is N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine.

Molecular Properties

Compound NameN-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine
PubChem CID161410423
Molecular FormulaC73H86N2O9
Molecular Weight1135.50 g/mol
Exact Mass1134.63
IUPAC NameN-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine
SMILESCCC(NOCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CC)OCc1ccccc1.CCC([C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CC)OCc1ccccc1)N(C=O)OCc1ccccc1
InChIInChI=1S/C37H43NO5.C36H43NO4/c1-3-34(38(29-39)43-28-33-23-15-8-16-24-33)36(41-26-31-19-11-6-12-20-31)37(42-27-32-21-13-7-14-22-32)35(4-2)40-25-30-17-9-5-10-18-30;1-3-33(37-41-28-32-23-15-8-16-24-32)35(39-26-30-19-11-6-12-20-30)36(40-27-31-21-13-7-14-22-31)34(4-2)38-25-29-17-9-5-10-18-29/h5-24,29,34-37H,3-4,25-28H2,1-2H3;5-24,33-37H,3-4,25-28H2,1-2H3/t34?,35-,36+,37-;33?,34-,35+,36-/m11/s1
InChIKeyVVJWZCXHZWHWDE-LAGVDGNXSA-N
XLogP15.17
TPSA106.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds37
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001135.50
LogP ≤ 515.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine 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

N-[(E,4S,5R,6R)-8-dimethylphosphoryl-4,5,6-tris(phenylmethoxy)oct-7-en-3-yl]-N-phenylmethoxyformamide
CID 118442063
3-[formyl(phenylmethoxy)amino]-2-(2-phenylethyl)pentanoic acid
CID 123848169
methyl (2R,3S,4S)-2-hydroxy-3,4-bis(phenylmethoxy)hexanoate
CID 10737104
N-[(2R,3S,4S)-5-oxo-2,3,4-tris(phenylmethoxy)pentyl]-N-phenylmethoxyformamide
CID 118433511
(2S)-1-phenyl-N-phenylmethoxybutan-2-amine
CID 124575121
(2S)-2-[formyl(phenylmethoxy)amino]-3-methylbutanoic acid
CID 174326736
[[(2R)-2-[(1R)-1-[formyl(phenylmethoxy)amino]propyl]heptanoyl]amino]methylcarbamic acid
CID 122699028
N-[(2S,3S,4R)-5-hydroxy-6-[methyl(phenylmethoxy)phosphoryl]-2,3,4-tris(phenylmethoxy)hexyl]-N-phenylmethoxyformamide
CID 118442114
N-[(E,2R,3S,4R)-6-dimethoxyphosphoryl-2,3,4-tris(phenylmethoxy)hex-5-enyl]-N-phenylmethoxyformamide
CID 118433503
3-methyl-4-oxo-2-(phenylmethoxyamino)butanoic acid
CID 174388539
N-methyl-N-phenylmethoxyformamide
CID 57089495
4-phenyl-N-phenylmethoxybutan-2-amine
CID 82709894

Frequently Asked Questions

What is the IUPAC name of N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine?
The IUPAC name of N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine (CID 161410423) is N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine.
What is the SMILES notation for N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine?
The canonical SMILES for N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine is CCC(NOCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CC)OCc1ccccc1.CCC([C@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](CC)OCc1ccccc1)N(C=O)OCc1ccccc1.
What is the InChIKey of N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine?
The InChIKey is VVJWZCXHZWHWDE-LAGVDGNXSA-N. The full InChI is InChI=1S/C37H43NO5.C36H43NO4/c1-3-34(38(29-39)43-28-33-23-15-8-16-24-33)36(41-26-31-19-11-6-12-20-31)37(42-27-32-21-13-7-14-22-32)35(4-2)40-25-30-17-9-5-10-18-30;1-3-33(37-41-28-32-23-15-8-16-24-32)35(39-26-30-19-11-6-12-20-30)36(40-27-31-21-13-7-14-22-31)34(4-2)38-25-29-17-9-5-10-18-29/h5-24,29,34-37H,3-4,25-28H2,1-2H3;5-24,33-37H,3-4,25-28H2,1-2H3/t34?,35-,36+,37-;33?,34-,35+,36-/m11/s1.
What are the key properties of N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine?
N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine has a molecular weight of 1135.50 g/mol, XLogP of 15.17, 37 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylmethoxy-N-[(4S,5R,6R)-4,5,6-tris(phenylmethoxy)octan-3-yl]formamide;(4S,5R,6R)-N,4,5,6-tetrakis(phenylmethoxy)octan-3-amine is sourced from PubChem (CID 161410423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).