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

C43H53N3O12 — CID 6636258

IUPACethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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)NCCc3ccccc3OC)O2)O1
InChIInChI=1S/C43H53N3O12/c1-3-52-40(48)35(22-29-10-5-4-6-11-29)46-39(47)18-16-32-24-34(56-42(50)45-26-30-15-17-37-38(23-30)55-28-54-37)25-43(57-32)20-9-13-33(58-43)27-53-41(49)44-21-19-31-12-7-8-14-36(31)51-2/h4-8,10-12,14-15,17,23,32-35H,3,9,13,16,18-22,24-28H2,1-2H3,(H,44,49)(H,45,50)(H,46,47)/t32?,33?,34?,35-,43?/m0/s1
InChIKeyBHPHHXJMVPZORK-CIXXLXSKSA-N
MW803.91 g/mol
LogP5.50
Rot. Bonds17

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

ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate (PubChem CID 6636258) has the molecular formula C43H53N3O12 and a molecular weight of 803.91 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
PubChem CID6636258
Molecular FormulaC43H53N3O12
Molecular Weight803.91 g/mol
Exact Mass803.36
IUPAC Nameethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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)NCCc3ccccc3OC)O2)O1
InChIInChI=1S/C43H53N3O12/c1-3-52-40(48)35(22-29-10-5-4-6-11-29)46-39(47)18-16-32-24-34(56-42(50)45-26-30-15-17-37-38(23-30)55-28-54-37)25-43(57-32)20-9-13-33(58-43)27-53-41(49)44-21-19-31-12-7-8-14-36(31)51-2/h4-8,10-12,14-15,17,23,32-35H,3,9,13,16,18-22,24-28H2,1-2H3,(H,44,49)(H,45,50)(H,46,47)/t32?,33?,34?,35-,43?/m0/s1
InChIKeyBHPHHXJMVPZORK-CIXXLXSKSA-N
XLogP5.50
TPSA178.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.91
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate (CID 6636258) is ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-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)NCCc3ccccc3OC)O2)O1.
What is the InChIKey of ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
The InChIKey is BHPHHXJMVPZORK-CIXXLXSKSA-N. The full InChI is InChI=1S/C43H53N3O12/c1-3-52-40(48)35(22-29-10-5-4-6-11-29)46-39(47)18-16-32-24-34(56-42(50)45-26-30-15-17-37-38(23-30)55-28-54-37)25-43(57-32)20-9-13-33(58-43)27-53-41(49)44-21-19-31-12-7-8-14-36(31)51-2/h4-8,10-12,14-15,17,23,32-35H,3,9,13,16,18-22,24-28H2,1-2H3,(H,44,49)(H,45,50)(H,46,47)/t32?,33?,34?,35-,43?/m0/s1.
What are the key properties of ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate?
ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate has a molecular weight of 803.91 g/mol, XLogP of 5.50, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-[2-(2-methoxyphenyl)ethylcarbamoyloxymethyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 6636258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).