methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

C30H43N3O12 — CID 6636204

IUPACmethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOCCNC(=O)OCC1CCCC2(CC(OC(=O)NCc3ccc4c(c3)OCO4)CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)O1
InChIInChI=1S/C30H43N3O12/c1-19(27(35)39-3)33-26(34)9-7-21-14-23(43-29(37)32-16-20-6-8-24-25(13-20)42-18-41-24)15-30(44-21)10-4-5-22(45-30)17-40-28(36)31-11-12-38-2/h6,8,13,19,21-23H,4-5,7,9-12,14-18H2,1-3H3,(H,31,36)(H,32,37)(H,33,34)/t19-,21?,22?,23?,30?/m0/s1
InChIKeyTWJXDKYZIRPQOR-OUOROKNTSA-N
MW637.68 g/mol
LogP2.29
Rot. Bonds13

About methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate

methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (PubChem CID 6636204) has the molecular formula C30H43N3O12 and a molecular weight of 637.68 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
PubChem CID6636204
Molecular FormulaC30H43N3O12
Molecular Weight637.68 g/mol
Exact Mass637.28
IUPAC Namemethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOCCNC(=O)OCC1CCCC2(CC(OC(=O)NCc3ccc4c(c3)OCO4)CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)O1
InChIInChI=1S/C30H43N3O12/c1-19(27(35)39-3)33-26(34)9-7-21-14-23(43-29(37)32-16-20-6-8-24-25(13-20)42-18-41-24)15-30(44-21)10-4-5-22(45-30)17-40-28(36)31-11-12-38-2/h6,8,13,19,21-23H,4-5,7,9-12,14-18H2,1-3H3,(H,31,36)(H,32,37)(H,33,34)/t19-,21?,22?,23?,30?/m0/s1
InChIKeyTWJXDKYZIRPQOR-OUOROKNTSA-N
XLogP2.29
TPSA178.21 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.68
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
CID 6636222
ethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-phenoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]-3-phenylpropanoate
CID 6636395
1-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(2-methoxyethyl)cyclopropane-1,2-dicarboxamide
CID 109132923
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
CID 4313708
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
CID 18159601
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 38164885
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 2566489
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
3-[acetyl(3-methoxypropyl)amino]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 113117101
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxypropyl)acetamide
CID 60647411
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (CID 6636204) is methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is COCCNC(=O)OCC1CCCC2(CC(OC(=O)NCc3ccc4c(c3)OCO4)CC(CCC(=O)N[C@@H](C)C(=O)OC)O2)O1.
What is the InChIKey of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The InChIKey is TWJXDKYZIRPQOR-OUOROKNTSA-N. The full InChI is InChI=1S/C30H43N3O12/c1-19(27(35)39-3)33-26(34)9-7-21-14-23(43-29(37)32-16-20-6-8-24-25(13-20)42-18-41-24)15-30(44-21)10-4-5-22(45-30)17-40-28(36)31-11-12-38-2/h6,8,13,19,21-23H,4-5,7,9-12,14-18H2,1-3H3,(H,31,36)(H,32,37)(H,33,34)/t19-,21?,22?,23?,30?/m0/s1.
What are the key properties of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate has a molecular weight of 637.68 g/mol, XLogP of 2.29, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(2-methoxyethylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 6636204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).