methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate

C49H59NO10S — CID 11331923

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate (PubChem CID 11331923) has the molecular formula C49H59NO10S and a molecular weight of 854.08 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate
• PubChem CID: 11331923
• Molecular Formula: C49H59NO10S
• Molecular Weight: 854.08 g/mol
• Exact Mass: 853.39
• IUPAC Name: methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate
• SMILES: COC(=O)[C@H](CSC(=O)CC/C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C49H59NO10S/c1-49(2,3)60-48(53)50-40(47(52)54-4)35-61-43(51)29-19-9-18-28-41-44(56-31-37-22-12-6-13-23-37)46(58-33-39-26-16-8-17-27-39)45(57-32-38-24-14-7-15-25-38)42(59-41)34-55-30-36-20-10-5-11-21-36/h5-18,20-27,40-42,44-46H,19,28-35H2,1-4H3,(H,50,53)/b18-9+/t40-,41+,42+,44-,45+,46+/m0/s1
• InChIKey: LRPHYOIJQKLPQW-ILZJHYORSA-N
• XLogP: 8.78
• TPSA: 127.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.08
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate?

The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate (CID 11331923) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate.

What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate?

The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate is COC(=O)[C@H](CSC(=O)CC/C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate?

The InChIKey is LRPHYOIJQKLPQW-ILZJHYORSA-N. The full InChI is InChI=1S/C49H59NO10S/c1-49(2,3)60-48(53)50-40(47(52)54-4)35-61-43(51)29-19-9-18-28-41-44(56-31-37-22-12-6-13-23-37)46(58-33-39-26-16-8-17-27-39)45(57-32-38-24-14-7-15-25-38)42(59-41)34-55-30-36-20-10-5-11-21-36/h5-18,20-27,40-42,44-46H,19,28-35H2,1-4H3,(H,50,53)/b18-9+/t40-,41+,42+,44-,45+,46+/m0/s1.

What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate?

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate has a molecular weight of 854.08 g/mol, XLogP of 8.78, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-6-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]hex-4-enoyl]sulfanylpropanoate is sourced from PubChem (CID 11331923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).