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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate

C39H56N2O8 — CID 508355

IUPACethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate
SMILESCCCCCCCCCCCCN(C(=O)Nc1cccc(C(C)=O)c1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1
InChIInChI=1S/C39H56N2O8/c1-6-8-9-10-11-12-13-14-15-19-25-41(38(44)40-30-22-20-21-29(26-30)28(3)42)32(27-33(43)45-7-2)34-35(46-31-23-17-16-18-24-31)36-37(47-34)49-39(4,5)48-36/h16-18,20-24,26,32,34-37H,6-15,19,25,27H2,1-5H3,(H,40,44)/t32-,34?,35-,36+,37+/m0/s1
InChIKeyWDCDYVBDQPZZAG-WODLSUMHSA-N
MW680.88 g/mol
LogP8.29
Rot. Bonds20

About 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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate

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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate (PubChem CID 508355) has the molecular formula C39H56N2O8 and a molecular weight of 680.88 g/mol. Its IUPAC name is 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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate
PubChem CID508355
Molecular FormulaC39H56N2O8
Molecular Weight680.88 g/mol
Exact Mass680.40
IUPAC Nameethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate
SMILESCCCCCCCCCCCCN(C(=O)Nc1cccc(C(C)=O)c1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1
InChIInChI=1S/C39H56N2O8/c1-6-8-9-10-11-12-13-14-15-19-25-41(38(44)40-30-22-20-21-29(26-30)28(3)42)32(27-33(43)45-7-2)34-35(46-31-23-17-16-18-24-31)36-37(47-34)49-39(4,5)48-36/h16-18,20-24,26,32,34-37H,6-15,19,25,27H2,1-5H3,(H,40,44)/t32-,34?,35-,36+,37+/m0/s1
InChIKeyWDCDYVBDQPZZAG-WODLSUMHSA-N
XLogP8.29
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate with MolForge

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Related Compounds

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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508354
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-[dodecyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508356
(6S)-3-(3-acetylphenyl)-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508368
(6S)-3-(3-acetylphenyl)-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-dodecyl-hexahydropyrimidine-2,4-dione
CID 508372
ethyl 3-[(3aS,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(3-acetylphenyl)carbamoyl-[(2-hydroxyphenyl)methyl]amino]propanoate
CID 76330072
Ethyl (3S)-3-((4S,1R,5R)-7,7-dimethyl-4-phenoxy-2,6,8-trioxabicyclo[3.3.0]oct-3-yl)-3-{[(3-acetylphenyl)amino]-N-cyclopropylcarbonylamino}propanoate
CID 508351
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-[(4-chlorophenyl)carbamoyl-dodecyl-amino]propanoate
CID 508357
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
[(3S,3aR,6R,6aS)-3-[(4-methoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 11883379
[(3S,3aR,6R,6aS)-3-[(3,5-dimethoxyphenyl)carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-(3-acetylphenyl)carbamate
CID 26763414
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-[(3-acetylphenyl)carbamoyl-[(2-hydroxyphenyl)methyl]amino]propanoate
CID 76308549

Frequently Asked Questions

What is the IUPAC name of 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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate?
The IUPAC name of 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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate (CID 508355) is 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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate.
What is the SMILES notation for 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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate?
The canonical SMILES for 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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate is CCCCCCCCCCCCN(C(=O)Nc1cccc(C(C)=O)c1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1.
What is the InChIKey of 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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate?
The InChIKey is WDCDYVBDQPZZAG-WODLSUMHSA-N. The full InChI is InChI=1S/C39H56N2O8/c1-6-8-9-10-11-12-13-14-15-19-25-41(38(44)40-30-22-20-21-29(26-30)28(3)42)32(27-33(43)45-7-2)34-35(46-31-23-17-16-18-24-31)36-37(47-34)49-39(4,5)48-36/h16-18,20-24,26,32,34-37H,6-15,19,25,27H2,1-5H3,(H,40,44)/t32-,34?,35-,36+,37+/m0/s1.
What are the key properties of 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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate?
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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate has a molecular weight of 680.88 g/mol, XLogP of 8.29, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[(3-acetylphenyl)carbamoyl-dodecylamino]propanoate is sourced from PubChem (CID 508355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).