ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate

C39H64N2O7 — CID 6478712

IUPACethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCCN(C(=O)NCc1ccccc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C39H64N2O7/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-41(38(43)40-30-31-26-23-22-24-27-31)32(29-33(42)45-7-2)34-35(44-5)36-37(46-34)48-39(3,4)47-36/h14-15,22-24,26-27,32,34-37H,6-13,16-21,25,28-30H2,1-5H3,(H,40,43)/b15-14-/t32-,34?,35-,36+,37+/m0/s1
InChIKeyZDQZYVQRIJMATL-QBSIFUDLSA-N
MW672.95 g/mol
LogP8.45
Rot. Bonds24

About ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate

ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate (PubChem CID 6478712) has the molecular formula C39H64N2O7 and a molecular weight of 672.95 g/mol. Its IUPAC name is ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate
PubChem CID6478712
Molecular FormulaC39H64N2O7
Molecular Weight672.95 g/mol
Exact Mass672.47
IUPAC Nameethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCCN(C(=O)NCc1ccccc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C39H64N2O7/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-41(38(43)40-30-31-26-23-22-24-27-31)32(29-33(42)45-7-2)34-35(44-5)36-37(46-34)48-39(3,4)47-36/h14-15,22-24,26-27,32,34-37H,6-13,16-21,25,28-30H2,1-5H3,(H,40,43)/b15-14-/t32-,34?,35-,36+,37+/m0/s1
InChIKeyZDQZYVQRIJMATL-QBSIFUDLSA-N
XLogP8.45
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]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

ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497031
(6S)-3-benzyl-1-cyclopropyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508361
(6S)-3-benzyl-1-heptyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508363
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(cyclopropyl)amino]propanoate
CID 508343
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(heptyl)amino]propanoate
CID 508345
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[hexadecyl(phenylcarbamoyl)amino]propanoate
CID 508347
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(dodecyl)amino]propanoate
CID 508358
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate
CID 6478713
ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(3,5-dimethylhexyl)amino]propanoate
CID 76308550
(6S)-6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dibenzyl-1,3-diazinane-2,4-dione
CID 76312243
6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-benzyl-1-(3,5-dimethylhexyl)-1,3-diazinane-2,4-dione
CID 76312299
6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dibenzyl-1,3-diazinane-2,4-dione
CID 76315547

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate (CID 6478712) is ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate is CCCCCCCC/C=C\CCCCCCCCN(C(=O)NCc1ccccc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC.
What is the InChIKey of ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate?
The InChIKey is ZDQZYVQRIJMATL-QBSIFUDLSA-N. The full InChI is InChI=1S/C39H64N2O7/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-41(38(43)40-30-31-26-23-22-24-27-31)32(29-33(42)45-7-2)34-35(44-5)36-37(46-34)48-39(3,4)47-36/h14-15,22-24,26-27,32,34-37H,6-13,16-21,25,28-30H2,1-5H3,(H,40,43)/b15-14-/t32-,34?,35-,36+,37+/m0/s1.
What are the key properties of ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate?
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate has a molecular weight of 672.95 g/mol, XLogP of 8.45, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate is sourced from PubChem (CID 6478712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).