ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate

C38H57N3O9 — CID 6540322

IUPACethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate
SMILESCCOC(=O)[C@H](CCC(C)C)NCCC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCCOC)O2)O1
InChIInChI=1S/C38H57N3O9/c1-5-46-35(42)34(18-17-27(2)3)39-20-10-15-30-23-32(48-37(44)41-25-29-13-8-12-28-11-6-7-16-33(28)29)24-38(49-30)19-9-14-31(50-38)26-47-36(43)40-21-22-45-4/h6-8,11-13,16,27,30-32,34,39H,5,9-10,14-15,17-26H2,1-4H3,(H,40,43)(H,41,44)/t30-,31-,32-,34+,38+/m1/s1
InChIKeyVVEOBEROUIULEC-GRPGIGHISA-N
MW699.89 g/mol
LogP5.99
Rot. Bonds18

About ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate

ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate (PubChem CID 6540322) has the molecular formula C38H57N3O9 and a molecular weight of 699.89 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate
PubChem CID6540322
Molecular FormulaC38H57N3O9
Molecular Weight699.89 g/mol
Exact Mass699.41
IUPAC Nameethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate
SMILESCCOC(=O)[C@H](CCC(C)C)NCCC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCCOC)O2)O1
InChIInChI=1S/C38H57N3O9/c1-5-46-35(42)34(18-17-27(2)3)39-20-10-15-30-23-32(48-37(44)41-25-29-13-8-12-28-11-6-7-16-33(28)29)24-38(49-30)19-9-14-31(50-38)26-47-36(43)40-21-22-45-4/h6-8,11-13,16,27,30-32,34,39H,5,9-10,14-15,17-26H2,1-4H3,(H,40,43)(H,41,44)/t30-,31-,32-,34+,38+/m1/s1
InChIKeyVVEOBEROUIULEC-GRPGIGHISA-N
XLogP5.99
TPSA142.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.89
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate?
The IUPAC name of ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate (CID 6540322) is ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate.
What is the SMILES notation for ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate?
The canonical SMILES for ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate is CCOC(=O)[C@H](CCC(C)C)NCCC[C@@H]1C[C@@H](OC(=O)NCc2cccc3ccccc23)C[C@@]2(CCC[C@H](COC(=O)NCCOC)O2)O1.
What is the InChIKey of ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate?
The InChIKey is VVEOBEROUIULEC-GRPGIGHISA-N. The full InChI is InChI=1S/C38H57N3O9/c1-5-46-35(42)34(18-17-27(2)3)39-20-10-15-30-23-32(48-37(44)41-25-29-13-8-12-28-11-6-7-16-33(28)29)24-38(49-30)19-9-14-31(50-38)26-47-36(43)40-21-22-45-4/h6-8,11-13,16,27,30-32,34,39H,5,9-10,14-15,17-26H2,1-4H3,(H,40,43)(H,41,44)/t30-,31-,32-,34+,38+/m1/s1.
What are the key properties of ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate?
ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate has a molecular weight of 699.89 g/mol, XLogP of 5.99, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-[(2R,4R,6S,8R)-8-(2-methoxyethylcarbamoyloxymethyl)-4-(naphthalen-1-ylmethylcarbamoyloxy)-1,7-dioxaspiro[5.5]undecan-2-yl]propylamino]-5-methylhexanoate is sourced from PubChem (CID 6540322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).