N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide

C40H51NO7 — CID 71817255

IUPACN-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide
SMILESC=CCOC[C@@H](NC(=O)C[C@H]1O[C@H](COCC=C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(C)C
InChIInChI=1S/C40H51NO7/c1-5-22-43-28-34(30(3)4)41-37(42)24-35-38(45-25-31-16-10-7-11-17-31)40(47-27-33-20-14-9-15-21-33)39(36(48-35)29-44-23-6-2)46-26-32-18-12-8-13-19-32/h5-21,30,34-36,38-40H,1-2,22-29H2,3-4H3,(H,41,42)/t34-,35-,36-,38+,39-,40-/m1/s1
InChIKeyIKBMIUCDNCCVNA-MGOSRKGMSA-N
MW657.85 g/mol
LogP6.45
Rot. Bonds21

About N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide

N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide (PubChem CID 71817255) has the molecular formula C40H51NO7 and a molecular weight of 657.85 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide
PubChem CID71817255
Molecular FormulaC40H51NO7
Molecular Weight657.85 g/mol
Exact Mass657.37
IUPAC NameN-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide
SMILESC=CCOC[C@@H](NC(=O)C[C@H]1O[C@H](COCC=C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(C)C
InChIInChI=1S/C40H51NO7/c1-5-22-43-28-34(30(3)4)41-37(42)24-35-38(45-25-31-16-10-7-11-17-31)40(47-27-33-20-14-9-15-21-33)39(36(48-35)29-44-23-6-2)46-26-32-18-12-8-13-19-32/h5-21,30,34-36,38-40H,1-2,22-29H2,3-4H3,(H,41,42)/t34-,35-,36-,38+,39-,40-/m1/s1
InChIKeyIKBMIUCDNCCVNA-MGOSRKGMSA-N
XLogP6.45
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.85
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide with MolForge

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Related Compounds

N-[(2S)-1-phenyl-3-prop-2-enoxypropan-2-yl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide
CID 71817193
(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-ol
CID 11283242
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460
(3S,4S,5R,6R)-3,5-bis(phenylmethoxy)-4-prop-2-enoxy-6-(prop-2-enoxymethyl)oxan-2-ol
CID 14655276
(2R,3R,4S,5S,6R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxane
CID 101181332
N-[(2S,3R)-3-hydroxy-1-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-4-en-2-yl]hexacosanamide
CID 87208189
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate
CID 101010087
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
(2R,3R,4S,5R,6S)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5,6-bis(prop-2-enoxy)oxane
CID 67465607
N-[(2R,5R)-2-ethenyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146162729
methyl (E)-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyprop-2-enoate
CID 100933134

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide?
The IUPAC name of N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide (CID 71817255) is N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide is C=CCOC[C@@H](NC(=O)C[C@H]1O[C@H](COCC=C)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide?
The InChIKey is IKBMIUCDNCCVNA-MGOSRKGMSA-N. The full InChI is InChI=1S/C40H51NO7/c1-5-22-43-28-34(30(3)4)41-37(42)24-35-38(45-25-31-16-10-7-11-17-31)40(47-27-33-20-14-9-15-21-33)39(36(48-35)29-44-23-6-2)46-26-32-18-12-8-13-19-32/h5-21,30,34-36,38-40H,1-2,22-29H2,3-4H3,(H,41,42)/t34-,35-,36-,38+,39-,40-/m1/s1.
What are the key properties of N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide?
N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide has a molecular weight of 657.85 g/mol, XLogP of 6.45, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-prop-2-enoxybutan-2-yl]-2-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(prop-2-enoxymethyl)oxan-2-yl]acetamide is sourced from PubChem (CID 71817255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).