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

C36H60N2O7 — CID 508347

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-[hexadecyl(phenylcarbamoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCN(C(=O)Nc1ccccc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C36H60N2O7/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-26-38(35(40)37-28-24-21-20-22-25-28)29(27-30(39)42-7-2)31-32(41-5)33-34(43-31)45-36(3,4)44-33/h20-22,24-25,29,31-34H,6-19,23,26-27H2,1-5H3,(H,37,40)/t29-,31?,32-,33+,34+/m0/s1
InChIKeyPOUVJALPHNDOJW-MCDOMRQWSA-N
MW632.88 g/mol
LogP8.22
Rot. Bonds22

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-[hexadecyl(phenylcarbamoyl)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-[hexadecyl(phenylcarbamoyl)amino]propanoate (PubChem CID 508347) has the molecular formula C36H60N2O7 and a molecular weight of 632.88 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-[hexadecyl(phenylcarbamoyl)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-[hexadecyl(phenylcarbamoyl)amino]propanoate
PubChem CID508347
Molecular FormulaC36H60N2O7
Molecular Weight632.88 g/mol
Exact Mass632.44
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-[hexadecyl(phenylcarbamoyl)amino]propanoate
SMILESCCCCCCCCCCCCCCCCN(C(=O)Nc1ccccc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C36H60N2O7/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-26-38(35(40)37-28-24-21-20-22-25-28)29(27-30(39)42-7-2)31-32(41-5)33-34(43-31)45-36(3,4)44-33/h20-22,24-25,29,31-34H,6-19,23,26-27H2,1-5H3,(H,37,40)/t29-,31?,32-,33+,34+/m0/s1
InChIKeyPOUVJALPHNDOJW-MCDOMRQWSA-N
XLogP8.22
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[hexadecyl(phenylcarbamoyl)amino]propanoate with MolForge

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Related Compounds

(6S)-1-butyl-3-(4-fluorophenyl)-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 508362
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-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508344
(6S)-1-hexadecyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-phenyl-hexahydropyrimidine-2,4-dione
CID 508365
(6S)-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]-3-phenyl-hexahydropyrimidine-2,4-dione
CID 6478714
ethyl 3-[(3aS,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[butyl-[(2-chlorophenyl)carbamothioyl]amino]propanoate
CID 76319234
RBx-7796
CID 23693889
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-[(4-chlorophenyl)carbamoylamino]propanoate
CID 508341
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-[(4-chlorophenyl)carbamoyl-cyclopropyl-amino]propanoate
CID 508342
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-[(4-chlorophenyl)carbamoyl-dodecyl-amino]propanoate
CID 508346
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-[(4-chlorophenyl)carbamoyl-hexadecyl-amino]propanoate
CID 508348
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

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-[hexadecyl(phenylcarbamoyl)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-[hexadecyl(phenylcarbamoyl)amino]propanoate (CID 508347) 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-[hexadecyl(phenylcarbamoyl)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-[hexadecyl(phenylcarbamoyl)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-[hexadecyl(phenylcarbamoyl)amino]propanoate is CCCCCCCCCCCCCCCCN(C(=O)Nc1ccccc1)[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-[hexadecyl(phenylcarbamoyl)amino]propanoate?
The InChIKey is POUVJALPHNDOJW-MCDOMRQWSA-N. The full InChI is InChI=1S/C36H60N2O7/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-26-38(35(40)37-28-24-21-20-22-25-28)29(27-30(39)42-7-2)31-32(41-5)33-34(43-31)45-36(3,4)44-33/h20-22,24-25,29,31-34H,6-19,23,26-27H2,1-5H3,(H,37,40)/t29-,31?,32-,33+,34+/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-[hexadecyl(phenylcarbamoyl)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-[hexadecyl(phenylcarbamoyl)amino]propanoate has a molecular weight of 632.88 g/mol, XLogP of 8.22, 22 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-[hexadecyl(phenylcarbamoyl)amino]propanoate is sourced from PubChem (CID 508347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).