3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide

C52H61NO9 — CID 59341687

IUPAC3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide
SMILESCc1ccc(CCC(=O)N[C@@H](COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2C)cc1
InChIInChI=1S/C52H61NO9/c1-37-25-27-39(28-26-37)29-30-46(54)53-44(47-38(2)61-52(3,4)62-47)35-59-51-50(58-34-43-23-15-8-16-24-43)49(57-33-42-21-13-7-14-22-42)48(56-32-41-19-11-6-12-20-41)45(60-51)36-55-31-40-17-9-5-10-18-40/h5-28,38,44-45,47-51H,29-36H2,1-4H3,(H,53,54)/t38-,44+,45?,47-,48?,49?,50?,51?/m1/s1
InChIKeyIKOXEZDRNKAHIV-BTTGGDMASA-N
MW844.06 g/mol
LogP8.67
Rot. Bonds21

About 3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide

3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide (PubChem CID 59341687) has the molecular formula C52H61NO9 and a molecular weight of 844.06 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide
PubChem CID59341687
Molecular FormulaC52H61NO9
Molecular Weight844.06 g/mol
Exact Mass843.43
IUPAC Name3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide
SMILESCc1ccc(CCC(=O)N[C@@H](COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2C)cc1
InChIInChI=1S/C52H61NO9/c1-37-25-27-39(28-26-37)29-30-46(54)53-44(47-38(2)61-52(3,4)62-47)35-59-51-50(58-34-43-23-15-8-16-24-43)49(57-33-42-21-13-7-14-22-42)48(56-32-41-19-11-6-12-20-41)45(60-51)36-55-31-40-17-9-5-10-18-40/h5-28,38,44-45,47-51H,29-36H2,1-4H3,(H,53,54)/t38-,44+,45?,47-,48?,49?,50?,51?/m1/s1
InChIKeyIKOXEZDRNKAHIV-BTTGGDMASA-N
XLogP8.67
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.06
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide?
The IUPAC name of 3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide (CID 59341687) is 3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide is Cc1ccc(CCC(=O)N[C@@H](COC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]2C)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide?
The InChIKey is IKOXEZDRNKAHIV-BTTGGDMASA-N. The full InChI is InChI=1S/C52H61NO9/c1-37-25-27-39(28-26-37)29-30-46(54)53-44(47-38(2)61-52(3,4)62-47)35-59-51-50(58-34-43-23-15-8-16-24-43)49(57-33-42-21-13-7-14-22-42)48(56-32-41-19-11-6-12-20-41)45(60-51)36-55-31-40-17-9-5-10-18-40/h5-28,38,44-45,47-51H,29-36H2,1-4H3,(H,53,54)/t38-,44+,45?,47-,48?,49?,50?,51?/m1/s1.
What are the key properties of 3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide?
3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide has a molecular weight of 844.06 g/mol, XLogP of 8.67, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[(1S)-1-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl]propanamide is sourced from PubChem (CID 59341687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).