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

C42H80F2N2O9 — CID 126481358

IUPACbutyl (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
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](C)C(=O)N[C@@H](C)C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C42H80F2N2O9/c1-9-15-25-49-31-35-36(50-26-16-10-2)37(51-27-17-11-3)38(52-28-18-12-4)42(55-35,54-30-20-14-6)41(43,44)32-45-24-22-21-23-33(7)39(47)46-34(8)40(48)53-29-19-13-5/h33-38,45H,9-32H2,1-8H3,(H,46,47)/t33-,34-,35+,36-,37-,38+,42+/m0/s1
InChIKeyGWYPAFUJGBNVBL-QEACXCARSA-N
MW795.10 g/mol
LogP8.15
Rot. Bonds35

About 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

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 (PubChem CID 126481358) has the molecular formula C42H80F2N2O9 and a molecular weight of 795.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutyl (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
PubChem CID126481358
Molecular FormulaC42H80F2N2O9
Molecular Weight795.10 g/mol
Exact Mass794.58
IUPAC Namebutyl (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
SMILESCCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](C)C(=O)N[C@@H](C)C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C42H80F2N2O9/c1-9-15-25-49-31-35-36(50-26-16-10-2)37(51-27-17-11-3)38(52-28-18-12-4)42(55-35,54-30-20-14-6)41(43,44)32-45-24-22-21-23-33(7)39(47)46-34(8)40(48)53-29-19-13-5/h33-38,45H,9-32H2,1-8H3,(H,46,47)/t33-,34-,35+,36-,37-,38+,42+/m0/s1
InChIKeyGWYPAFUJGBNVBL-QEACXCARSA-N
XLogP8.15
TPSA122.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.10
LogP ≤ 58.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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)-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 2-[(2-acetamido-4-methylpentanoyl)amino]propanoate
CID 559813
dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 71199347
butyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 520169
(3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-chloro-2-[difluoro(phenyl)methyl]oxane
CID 70793036
(4-butoxyphenyl)-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-methoxyoxan-2-yl]methanone
CID 70793046
(2S,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)-2-(1-phenylethenyl)oxan-2-ol
CID 89431555
butyl 2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoate
CID 590199
butyl 2-methyloctanoate
CID 54180722
4-methylpentyl 2-[2-(ethoxycarbonylamino)hexanoylamino]hexanoate
CID 91722992
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 527830

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOC[C@H]1O[C@@](OCCCC)(C(F)(F)CNCCCC[C@H](C)C(=O)N[C@@H](C)C(=O)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of 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?
The InChIKey is GWYPAFUJGBNVBL-QEACXCARSA-N. The full InChI is InChI=1S/C42H80F2N2O9/c1-9-15-25-49-31-35-36(50-26-16-10-2)37(51-27-17-11-3)38(52-28-18-12-4)42(55-35,54-30-20-14-6)41(43,44)32-45-24-22-21-23-33(7)39(47)46-34(8)40(48)53-29-19-13-5/h33-38,45H,9-32H2,1-8H3,(H,46,47)/t33-,34-,35+,36-,37-,38+,42+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 795.10 g/mol, XLogP of 8.15, 35 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126481358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).