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

C32H47N3O11 — CID 6636222

IUPACmethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCCC(C)C)O2)O1
InChIInChI=1S/C32H47N3O11/c1-20(2)11-13-33-30(38)41-18-24-6-5-12-32(46-24)16-25(15-23(45-32)8-10-28(36)35-21(3)29(37)40-4)44-31(39)34-17-22-7-9-26-27(14-22)43-19-42-26/h7,9,14,20-21,23-25H,5-6,8,10-13,15-19H2,1-4H3,(H,33,38)(H,34,39)(H,35,36)/t21-,23?,24?,25?,32?/m0/s1
InChIKeyMIKLLYWUTQPNFH-GBDSAGLOSA-N
MW649.74 g/mol
LogP3.68
Rot. Bonds13

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

methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (PubChem CID 6636222) has the molecular formula C32H47N3O11 and a molecular weight of 649.74 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
PubChem CID6636222
Molecular FormulaC32H47N3O11
Molecular Weight649.74 g/mol
Exact Mass649.32
IUPAC Namemethyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCCC(C)C)O2)O1
InChIInChI=1S/C32H47N3O11/c1-20(2)11-13-33-30(38)41-18-24-6-5-12-32(46-24)16-25(15-23(45-32)8-10-28(36)35-21(3)29(37)40-4)44-31(39)34-17-22-7-9-26-27(14-22)43-19-42-26/h7,9,14,20-21,23-25H,5-6,8,10-13,15-19H2,1-4H3,(H,33,38)(H,34,39)(H,35,36)/t21-,23?,24?,25?,32?/m0/s1
InChIKeyMIKLLYWUTQPNFH-GBDSAGLOSA-N
XLogP3.68
TPSA168.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.74
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
CID 4313708
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(carbamoylamino)propanamide
CID 18159601
(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
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 38164885
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2,3-dimethylbut-1-enyl]urea
CID 108914614
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-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-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate (CID 6636222) is methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-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-(3-methylbutylcarbamoyloxymethyl)-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-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CCC1CC(OC(=O)NCc2ccc3c(c2)OCO3)CC2(CCCC(COC(=O)NCCC(C)C)O2)O1.
What is the InChIKey of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
The InChIKey is MIKLLYWUTQPNFH-GBDSAGLOSA-N. The full InChI is InChI=1S/C32H47N3O11/c1-20(2)11-13-33-30(38)41-18-24-6-5-12-32(46-24)16-25(15-23(45-32)8-10-28(36)35-21(3)29(37)40-4)44-31(39)34-17-22-7-9-26-27(14-22)43-19-42-26/h7,9,14,20-21,23-25H,5-6,8,10-13,15-19H2,1-4H3,(H,33,38)(H,34,39)(H,35,36)/t21-,23?,24?,25?,32?/m0/s1.
What are the key properties of methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate?
methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate has a molecular weight of 649.74 g/mol, XLogP of 3.68, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethylcarbamoyloxy)-8-(3-methylbutylcarbamoyloxymethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]propanoylamino]propanoate is sourced from PubChem (CID 6636222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).