methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

C37H45N3O9 — CID 6636202

About methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (PubChem CID 6636202) has the molecular formula C37H45N3O9 and a molecular weight of 675.78 g/mol. Its IUPAC name is methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
• PubChem CID: 6636202
• Molecular Formula: C37H45N3O9
• Molecular Weight: 675.78 g/mol
• Exact Mass: 675.32
• IUPAC Name: methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
• SMILES: COC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2cccc3ccccc23)CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1
• InChI: InChI=1S/C37H45N3O9/c1-25(34(42)45-2)40-33(41)18-17-29-20-31(47-36(44)39-23-28-14-8-13-27-12-6-7-16-32(27)28)21-37(48-29)19-9-15-30(49-37)24-46-35(43)38-22-26-10-4-3-5-11-26/h3-8,10-14,16,25,29-31H,9,15,17-24H2,1-2H3,(H,38,43)(H,39,44)(H,40,41)/t25-,29?,30?,31?,37?/m0/s1
• InChIKey: NOYVRNSGNMWXMD-DAGFNMAPSA-N
• XLogP: 5.26
• TPSA: 150.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.78
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?

The IUPAC name of methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (CID 6636202) is methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.

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

The canonical SMILES for methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2cccc3ccccc23)CC2(CCCC(COC(=O)NCc3ccccc3)O2)O1.

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

The InChIKey is NOYVRNSGNMWXMD-DAGFNMAPSA-N. The full InChI is InChI=1S/C37H45N3O9/c1-25(34(42)45-2)40-33(41)18-17-29-20-31(47-36(44)39-23-28-14-8-13-27-12-6-7-16-32(27)28)21-37(48-29)19-9-15-30(49-37)24-46-35(43)38-22-26-10-4-3-5-11-26/h3-8,10-14,16,25,29-31H,9,15,17-24H2,1-2H3,(H,38,43)(H,39,44)(H,40,41)/t25-,29?,30?,31?,37?/m0/s1.

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

methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate has a molecular weight of 675.78 g/mol, XLogP of 5.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-[8-(benzylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 6636202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).