methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

C41H49N3O11 — CID 6540352

About methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (PubChem CID 6540352) has the molecular formula C41H49N3O11 and a molecular weight of 759.85 g/mol. Its IUPAC name is methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
• PubChem CID: 6540352
• Molecular Formula: C41H49N3O11
• Molecular Weight: 759.85 g/mol
• Exact Mass: 759.34
• IUPAC Name: methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
• SMILES: COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCc2cccc3c2OCO3)C[C@@]2(CCC[C@H](COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1
• InChI: InChI=1S/C41H49N3O11/c1-27(38(46)49-2)44-36(45)19-18-31-21-33(53-40(48)42-23-30-15-9-17-35-37(30)52-26-51-35)22-41(54-31)20-10-16-32(55-41)25-50-39(47)43-24-34(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-9,11-15,17,27,31-34H,10,16,18-26H2,1-2H3,(H,42,48)(H,43,47)(H,44,45)/t27-,31+,32+,33+,41-/m0/s1
• InChIKey: RLMFXEXBJPLMLU-XMBFVUOXSA-N
• XLogP: 5.47
• TPSA: 168.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.85
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?

The IUPAC name of methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (CID 6540352) is methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.

What is the SMILES notation for methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?

The canonical SMILES for methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CC[C@@H]1C[C@@H](OC(=O)NCc2cccc3c2OCO3)C[C@@]2(CCC[C@H](COC(=O)NCC(c3ccccc3)c3ccccc3)O2)O1.

What is the InChIKey of methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?

The InChIKey is RLMFXEXBJPLMLU-XMBFVUOXSA-N. The full InChI is InChI=1S/C41H49N3O11/c1-27(38(46)49-2)44-36(45)19-18-31-21-33(53-40(48)42-23-30-15-9-17-35-37(30)52-26-51-35)22-41(54-31)20-10-16-32(55-41)25-50-39(47)43-24-34(28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-9,11-15,17,27,31-34H,10,16,18-26H2,1-2H3,(H,42,48)(H,43,47)(H,44,45)/t27-,31+,32+,33+,41-/m0/s1.

What are the key properties of methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?

methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate has a molecular weight of 759.85 g/mol, XLogP of 5.47, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-[(2R,4R,6S,8R)-4-(1,3-benzodioxol-4-ylmethylcarbamoyloxy)-8-(2,2-diphenylethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 6540352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).