ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate

C44H76F2N2O10 — CID 118401555

IUPACethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)OCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C44H76F2N2O10/c1-7-13-27-51-33-37-38(53-28-14-8-2)39(54-29-15-9-3)40(55-30-16-10-4)44(58-37,57-31-17-11-5)43(45,46)34-47-26-22-21-25-36(41(49)52-12-6)48-42(50)56-32-35-23-19-18-20-24-35/h18-20,23-24,36-40,47H,7-17,21-22,25-34H2,1-6H3,(H,48,50)/t36-,37+,38-,39-,40+,44+/m0/s1
InChIKeyNDLMDQUSCKMSHL-IWEJKAGVSA-N
MW831.09 g/mol
LogP8.52
Rot. Bonds34

About ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate

ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 118401555) has the molecular formula C44H76F2N2O10 and a molecular weight of 831.09 g/mol. Its IUPAC name is ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Nameethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID118401555
Molecular FormulaC44H76F2N2O10
Molecular Weight831.09 g/mol
Exact Mass830.55
IUPAC Nameethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)OCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C44H76F2N2O10/c1-7-13-27-51-33-37-38(53-28-14-8-2)39(54-29-15-9-3)40(55-30-16-10-4)44(58-37,57-31-17-11-5)43(45,46)34-47-26-22-21-25-36(41(49)52-12-6)48-42(50)56-32-35-23-19-18-20-24-35/h18-20,23-24,36-40,47H,7-17,21-22,25-34H2,1-6H3,(H,48,50)/t36-,37+,38-,39-,40+,44+/m0/s1
InChIKeyNDLMDQUSCKMSHL-IWEJKAGVSA-N
XLogP8.52
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds34
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.09
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

butyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoyl]amino]propanoate
CID 118401543
butyl (2S)-2-[[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]amino]propanoate
CID 118401487
butyl (2S)-1-[(2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 118401519
butyl (2S)-2-[[(2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-methylhexanoyl]amino]propanoate
CID 126481358
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate
CID 100914510
ethyl 4,4-difluoro-2-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
CID 57410113
methyl (2S)-2-[[(2S)-6-[[2-[(2S,3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetyl]amino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
CID 143568914
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
CID 102186503
ethyl 7-oxo-7-(pentylamino)-2-(phenylmethoxycarbonylamino)heptanoate
CID 10669075
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
butyl (2S)-6-[bis(2-hydroxypropyl)amino]-2-(phenylmethoxycarbonylamino)hexanoate
CID 118616211

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate (CID 118401555) is ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate is CCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](NC(=O)OCc2ccccc2)C(=O)OCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is NDLMDQUSCKMSHL-IWEJKAGVSA-N. The full InChI is InChI=1S/C44H76F2N2O10/c1-7-13-27-51-33-37-38(53-28-14-8-2)39(54-29-15-9-3)40(55-30-16-10-4)44(58-37,57-31-17-11-5)43(45,46)34-47-26-22-21-25-36(41(49)52-12-6)48-42(50)56-32-35-23-19-18-20-24-35/h18-20,23-24,36-40,47H,7-17,21-22,25-34H2,1-6H3,(H,48,50)/t36-,37+,38-,39-,40+,44+/m0/s1.
What are the key properties of ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate?
ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 831.09 g/mol, XLogP of 8.52, 34 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-6-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 118401555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).