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

C47H60N2O8 — CID 118730449

IUPAC(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
SMILESCC(C)[C@H](NCCC1OCC(C)(C)CO1)C(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C47H60N2O8/c1-34(2)41(48-26-25-40-55-32-47(3,4)33-56-40)45(50)49-42-44(53-29-37-21-13-7-14-22-37)43(52-28-36-19-11-6-12-20-36)39(31-51-27-35-17-9-5-10-18-35)57-46(42)54-30-38-23-15-8-16-24-38/h5-24,34,39-44,46,48H,25-33H2,1-4H3,(H,49,50)/t39-,41+,42-,43-,44-,46+/m1/s1
InChIKeyWZNWAPHFFZMFIA-NZTUAYMSSA-N
MW781.00 g/mol
LogP7.20
Rot. Bonds20

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

(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide (PubChem CID 118730449) has the molecular formula C47H60N2O8 and a molecular weight of 781.00 g/mol. Its IUPAC name is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
PubChem CID118730449
Molecular FormulaC47H60N2O8
Molecular Weight781.00 g/mol
Exact Mass780.43
IUPAC Name(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide
SMILESCC(C)[C@H](NCCC1OCC(C)(C)CO1)C(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C47H60N2O8/c1-34(2)41(48-26-25-40-55-32-47(3,4)33-56-40)45(50)49-42-44(53-29-37-21-13-7-14-22-37)43(52-28-36-19-11-6-12-20-36)39(31-51-27-35-17-9-5-10-18-35)57-46(42)54-30-38-23-15-8-16-24-38/h5-24,34,39-44,46,48H,25-33H2,1-4H3,(H,49,50)/t39-,41+,42-,43-,44-,46+/m1/s1
InChIKeyWZNWAPHFFZMFIA-NZTUAYMSSA-N
XLogP7.20
TPSA105.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide?
The IUPAC name of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide (CID 118730449) is (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide.
What is the SMILES notation for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide?
The canonical SMILES for (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide is CC(C)[C@H](NCCC1OCC(C)(C)CO1)C(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide?
The InChIKey is WZNWAPHFFZMFIA-NZTUAYMSSA-N. The full InChI is InChI=1S/C47H60N2O8/c1-34(2)41(48-26-25-40-55-32-47(3,4)33-56-40)45(50)49-42-44(53-29-37-21-13-7-14-22-37)43(52-28-36-19-11-6-12-20-36)39(31-51-27-35-17-9-5-10-18-35)57-46(42)54-30-38-23-15-8-16-24-38/h5-24,34,39-44,46,48H,25-33H2,1-4H3,(H,49,50)/t39-,41+,42-,43-,44-,46+/m1/s1.
What are the key properties of (2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide?
(2S)-2-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethylamino]-3-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide has a molecular weight of 781.00 g/mol, XLogP of 7.20, 20 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-methyl-N-[(2S,3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]butanamide is sourced from PubChem (CID 118730449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).