benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate

C49H65F6N3O22 — CID 71602332

IUPACbenzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCCCN(C(=O)NC(C)(C)C)C(C(=O)N[C@@H](C)C(=O)OCc3ccccc3)C(C(F)(F)F)C(F)(F)F)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C49H65F6N3O22/c1-23(43(67)72-20-31-16-13-12-14-17-31)56-42(66)34(41(48(50,51)52)49(53,54)55)58(46(68)57-47(9,10)11)18-15-19-69-44-39(76-29(7)64)38(75-28(6)63)36(33(78-44)22-71-25(3)60)80-45-40(77-30(8)65)37(74-27(5)62)35(73-26(4)61)32(79-45)21-70-24(2)59/h12-14,16-17,23,32-41,44-45H,15,18-22H2,1-11H3,(H,56,66)(H,57,68)/t23-,32+,33+,34?,35-,36+,37-,38-,39+,40+,44+,45-/m0/s1
InChIKeyYIPSVHIGGRDTCQ-QAUVYPBISA-N
MW1162.05 g/mol
LogP3.18
Rot. Bonds23

About benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate

benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate (PubChem CID 71602332) has the molecular formula C49H65F6N3O22 and a molecular weight of 1162.05 g/mol. Its IUPAC name is benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
PubChem CID71602332
Molecular FormulaC49H65F6N3O22
Molecular Weight1162.05 g/mol
Exact Mass1161.40
IUPAC Namebenzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCCCN(C(=O)NC(C)(C)C)C(C(=O)N[C@@H](C)C(=O)OCc3ccccc3)C(C(F)(F)F)C(F)(F)F)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C49H65F6N3O22/c1-23(43(67)72-20-31-16-13-12-14-17-31)56-42(66)34(41(48(50,51)52)49(53,54)55)58(46(68)57-47(9,10)11)18-15-19-69-44-39(76-29(7)64)38(75-28(6)63)36(33(78-44)22-71-25(3)60)80-45-40(77-30(8)65)37(74-27(5)62)35(73-26(4)61)32(79-45)21-70-24(2)59/h12-14,16-17,23,32-41,44-45H,15,18-22H2,1-11H3,(H,56,66)(H,57,68)/t23-,32+,33+,34?,35-,36+,37-,38-,39+,40+,44+,45-/m0/s1
InChIKeyYIPSVHIGGRDTCQ-QAUVYPBISA-N
XLogP3.18
TPSA308.76 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.05
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate with MolForge

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Related Compounds

[(2S,4R,5S)-6-methyl-5-phenylmethoxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl] acetate
CID 135019044
benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
CID 139191109
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylcarbamoyloxymethyl)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropoxy]oxan-2-yl]methyl acetate
CID 10796587
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)-2-[[(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]amino]propanoate
CID 118401531
butyl 2-[[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]acetyl]amino]acetate
CID 118401535
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-(phenylmethoxycarbonylamino)hexanoyl]amino]propanoate
CID 118401537
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-[[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]acetyl]amino]propanoate
CID 118401546
butyl (2S)-2-[[(2S)-2-[[(2S)-5-[[2,2-difluoro-2-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrabutoxy-6-(butoxymethyl)oxan-2-yl]ethyl]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]propanoate
CID 118401548
butyl 2-[[(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]amino]acetate
CID 118401562
[(2R,3S,4R,5R,6R)-5-acetamido-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]oxan-2-yl]methyl acetate
CID 169230163

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate (CID 71602332) is benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCCCN(C(=O)NC(C)(C)C)C(C(=O)N[C@@H](C)C(=O)OCc3ccccc3)C(C(F)(F)F)C(F)(F)F)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?
The InChIKey is YIPSVHIGGRDTCQ-QAUVYPBISA-N. The full InChI is InChI=1S/C49H65F6N3O22/c1-23(43(67)72-20-31-16-13-12-14-17-31)56-42(66)34(41(48(50,51)52)49(53,54)55)58(46(68)57-47(9,10)11)18-15-19-69-44-39(76-29(7)64)38(75-28(6)63)36(33(78-44)22-71-25(3)60)80-45-40(77-30(8)65)37(74-27(5)62)35(73-26(4)61)32(79-45)21-70-24(2)59/h12-14,16-17,23,32-41,44-45H,15,18-22H2,1-11H3,(H,56,66)(H,57,68)/t23-,32+,33+,34?,35-,36+,37-,38-,39+,40+,44+,45-/m0/s1.
What are the key properties of benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?
benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate has a molecular weight of 1162.05 g/mol, XLogP of 3.18, 23 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate is sourced from PubChem (CID 71602332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).