(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide

C51H60N2O8 — CID 118730448

IUPAC(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
SMILESCC1(C)COC(CCN[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@@H](OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)OC1
InChIInChI=1S/C51H60N2O8/c1-51(2)36-59-45(60-37-51)28-29-52-43(30-38-18-8-3-9-19-38)49(54)53-46-48(57-33-41-24-14-6-15-25-41)47(56-32-40-22-12-5-13-23-40)44(35-55-31-39-20-10-4-11-21-39)61-50(46)58-34-42-26-16-7-17-27-42/h3-27,43-48,50,52H,28-37H2,1-2H3,(H,53,54)/t43-,44+,46+,47+,48+,50-/m0/s1
InChIKeyVPJJFCDPNYFEEX-FZOMCIHHSA-N
MW829.05 g/mol
LogP7.79
Rot. Bonds21

About (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide

(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide (PubChem CID 118730448) has the molecular formula C51H60N2O8 and a molecular weight of 829.05 g/mol. Its IUPAC name is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
PubChem CID118730448
Molecular FormulaC51H60N2O8
Molecular Weight829.05 g/mol
Exact Mass828.43
IUPAC Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
SMILESCC1(C)COC(CCN[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@@H](OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)OC1
InChIInChI=1S/C51H60N2O8/c1-51(2)36-59-45(60-37-51)28-29-52-43(30-38-18-8-3-9-19-38)49(54)53-46-48(57-33-41-24-14-6-15-25-41)47(56-32-40-22-12-5-13-23-40)44(35-55-31-39-20-10-4-11-21-39)61-50(46)58-34-42-26-16-7-17-27-42/h3-27,43-48,50,52H,28-37H2,1-2H3,(H,53,54)/t43-,44+,46+,47+,48+,50-/m0/s1
InChIKeyVPJJFCDPNYFEEX-FZOMCIHHSA-N
XLogP7.79
TPSA105.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.05
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
The IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide (CID 118730448) is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
The canonical SMILES for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide is CC1(C)COC(CCN[C@@H](Cc2ccccc2)C(=O)N[C@H]2[C@@H](OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)OC1.
What is the InChIKey of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
The InChIKey is VPJJFCDPNYFEEX-FZOMCIHHSA-N. The full InChI is InChI=1S/C51H60N2O8/c1-51(2)36-59-45(60-37-51)28-29-52-43(30-38-18-8-3-9-19-38)49(54)53-46-48(57-33-41-24-14-6-15-25-41)47(56-32-40-22-12-5-13-23-40)44(35-55-31-39-20-10-4-11-21-39)61-50(46)58-34-42-26-16-7-17-27-42/h3-27,43-48,50,52H,28-37H2,1-2H3,(H,53,54)/t43-,44+,46+,47+,48+,50-/m0/s1.
What are the key properties of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide has a molecular weight of 829.05 g/mol, XLogP of 7.79, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-phenyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 118730448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).