methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate

C54H54N2O9 — CID 11182087

About methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate (PubChem CID 11182087) has the molecular formula C54H54N2O9 and a molecular weight of 875.03 g/mol. Its IUPAC name is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate
• PubChem CID: 11182087
• Molecular Formula: C54H54N2O9
• Molecular Weight: 875.03 g/mol
• Exact Mass: 874.38
• IUPAC Name: methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate
• SMILES: COC(=O)[C@H](Cc1c([C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[nH]c2ccccc12)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C54H54N2O9/c1-59-53(57)46(56-54(58)64-36-42-27-15-6-16-28-42)31-44-43-29-17-18-30-45(43)55-48(44)50-52(63-35-41-25-13-5-14-26-41)51(62-34-40-23-11-4-12-24-40)49(61-33-39-21-9-3-10-22-39)47(65-50)37-60-32-38-19-7-2-8-20-38/h2-30,46-47,49-52,55H,31-37H2,1H3,(H,56,58)/t46-,47+,49-,50+,51-,52-/m0/s1
• InChIKey: WKLZAXPRZHDNAN-XDNMIKEDSA-N
• XLogP: 9.59
• TPSA: 126.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.03
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate?

The IUPAC name of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate (CID 11182087) is methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate.

What is the SMILES notation for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate?

The canonical SMILES for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate is COC(=O)[C@H](Cc1c([C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[nH]c2ccccc12)NC(=O)OCc1ccccc1.

What is the InChIKey of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate?

The InChIKey is WKLZAXPRZHDNAN-XDNMIKEDSA-N. The full InChI is InChI=1S/C54H54N2O9/c1-59-53(57)46(56-54(58)64-36-42-27-15-6-16-28-42)31-44-43-29-17-18-30-45(43)55-48(44)50-52(63-35-41-25-13-5-14-26-41)51(62-34-40-23-11-4-12-24-40)49(61-33-39-21-9-3-10-22-39)47(65-50)37-60-32-38-19-7-2-8-20-38/h2-30,46-47,49-52,55H,31-37H2,1H3,(H,56,58)/t46-,47+,49-,50+,51-,52-/m0/s1.

What are the key properties of methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate?

methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate has a molecular weight of 875.03 g/mol, XLogP of 9.59, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(phenylmethoxycarbonylamino)-3-[2-[(2R,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoate is sourced from PubChem (CID 11182087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).