ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate

C39H53N3O11 — CID 6636183

IUPACethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCCC(C)C)O2)O1
InChIInChI=1S/C39H53N3O11/c1-4-47-36(44)32(19-27-9-6-5-7-10-27)42-35(43)15-13-29-21-31(51-38(46)41-23-28-12-14-33-34(20-28)50-25-49-33)22-39(52-29)17-8-11-30(53-39)24-48-37(45)40-18-16-26(2)3/h5-7,9-10,12,14,20,26,29-32H,4,8,11,13,15-19,21-25H2,1-3H3,(H,40,45)(H,41,46)(H,42,43)/t29?,30?,31?,32-,39?/m0/s1
InChIKeyBJGASTQSPXBOJB-VXEUYSEISA-N
MW739.86 g/mol
LogP5.30
Rot. Bonds16

About ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate

ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate (PubChem CID 6636183) has the molecular formula C39H53N3O11 and a molecular weight of 739.86 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
PubChem CID6636183
Molecular FormulaC39H53N3O11
Molecular Weight739.86 g/mol
Exact Mass739.37
IUPAC Nameethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCCC(C)C)O2)O1
InChIInChI=1S/C39H53N3O11/c1-4-47-36(44)32(19-27-9-6-5-7-10-27)42-35(43)15-13-29-21-31(51-38(46)41-23-28-12-14-33-34(20-28)50-25-49-33)22-39(52-29)17-8-11-30(53-39)24-48-37(45)40-18-16-26(2)3/h5-7,9-10,12,14,20,26,29-32H,4,8,11,13,15-19,21-25H2,1-3H3,(H,40,45)(H,41,46)(H,42,43)/t29?,30?,31?,32-,39?/m0/s1
InChIKeyBJGASTQSPXBOJB-VXEUYSEISA-N
XLogP5.30
TPSA168.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.86
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate (CID 6636183) is ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate is CCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCCC(C)C)O2)O1.
What is the InChIKey of ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
The InChIKey is BJGASTQSPXBOJB-VXEUYSEISA-N. The full InChI is InChI=1S/C39H53N3O11/c1-4-47-36(44)32(19-27-9-6-5-7-10-27)42-35(43)15-13-29-21-31(51-38(46)41-23-28-12-14-33-34(20-28)50-25-49-33)22-39(52-29)17-8-11-30(53-39)24-48-37(45)40-18-16-26(2)3/h5-7,9-10,12,14,20,26,29-32H,4,8,11,13,15-19,21-25H2,1-3H3,(H,40,45)(H,41,46)(H,42,43)/t29?,30?,31?,32-,39?/m0/s1.
What are the key properties of ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate has a molecular weight of 739.86 g/mol, XLogP of 5.30, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6636183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).