butyl (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

C46H80F2N2O10 — CID 118401547

IUPACbutyl (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)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C46H80F2N2O10/c1-7-13-28-53-35-39-40(54-29-14-8-2)41(55-30-15-9-3)42(56-31-16-10-4)46(60-39,59-33-18-12-6)45(47,48)36-49-27-23-22-26-38(43(51)57-32-17-11-5)50-44(52)58-34-37-24-20-19-21-25-37/h19-21,24-25,38-42,49H,7-18,22-23,26-36H2,1-6H3,(H,50,52)/t38-,39+,40-,41-,42+,46+/m0/s1
InChIKeyKODHBYTXKHDWBC-KOXRBGFGSA-N
MW859.15 g/mol
LogP9.30
Rot. Bonds36

About butyl (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

butyl (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 118401547) has the molecular formula C46H80F2N2O10 and a molecular weight of 859.15 g/mol. Its IUPAC name is butyl (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 Namebutyl (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 CID118401547
Molecular FormulaC46H80F2N2O10
Molecular Weight859.15 g/mol
Exact Mass858.58
IUPAC Namebutyl (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)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C46H80F2N2O10/c1-7-13-28-53-35-39-40(54-29-14-8-2)41(55-30-15-9-3)42(56-31-16-10-4)46(60-39,59-33-18-12-6)45(47,48)36-49-27-23-22-26-38(43(51)57-32-17-11-5)50-44(52)58-34-37-24-20-19-21-25-37/h19-21,24-25,38-42,49H,7-18,22-23,26-36H2,1-6H3,(H,50,52)/t38-,39+,40-,41-,42+,46+/m0/s1
InChIKeyKODHBYTXKHDWBC-KOXRBGFGSA-N
XLogP9.30
TPSA132.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.15
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze butyl (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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Frequently Asked Questions

What is the IUPAC name of butyl (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 butyl (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 118401547) is butyl (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 butyl (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 butyl (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)OCCCC)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of butyl (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 KODHBYTXKHDWBC-KOXRBGFGSA-N. The full InChI is InChI=1S/C46H80F2N2O10/c1-7-13-28-53-35-39-40(54-29-14-8-2)41(55-30-15-9-3)42(56-31-16-10-4)46(60-39,59-33-18-12-6)45(47,48)36-49-27-23-22-26-38(43(51)57-32-17-11-5)50-44(52)58-34-37-24-20-19-21-25-37/h19-21,24-25,38-42,49H,7-18,22-23,26-36H2,1-6H3,(H,50,52)/t38-,39+,40-,41-,42+,46+/m0/s1.
What are the key properties of butyl (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?
butyl (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 859.15 g/mol, XLogP of 9.30, 36 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (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 118401547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).