N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide

C84H142N16O26S3 — CID 165180113

IUPACN-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
SMILESO=C(CCOCC(COCCC(=O)NCCCCCCCCCCCOC[C@H]1OC[C@@H](Nc2ncns2)[C@@H](O)[C@H]1O)(COCCC(=O)NCCCCCCCCCCCOC[C@H]1OC[C@@H](Nc2ncns2)[C@@H](O)[C@H]1O)NC(=O)COCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCCCCCCCCCCCOC[C@H]1OC[C@@H](Nc2ncns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C84H142N16O26S3/c101-71(86-33-22-16-10-4-1-7-13-19-25-37-117-52-68-78(108)75(105)64(49-124-68)95-81-89-59-92-127-81)30-40-121-56-84(98-74(104)55-120-47-46-116-45-44-115-43-36-85-63-29-28-62(99(111)112)48-67(63)100(113)114,57-122-41-31-72(102)87-34-23-17-11-5-2-8-14-20-26-38-118-53-69-79(109)76(106)65(50-125-69)96-82-90-60-93-128-82)58-123-42-32-73(103)88-35-24-18-12-6-3-9-15-21-27-39-119-54-70-80(110)77(107)66(51-126-70)97-83-91-61-94-129-83/h28-29,48,59-61,64-66,68-70,75-80,85,105-110H,1-27,30-47,49-58H2,(H,86,101)(H,87,102)(H,88,103)(H,98,104)(H,89,92,95)(H,90,93,96)(H,91,94,97)/t64-,65-,66-,68-,69-,70-,75-,76-,77-,78+,79+,80+/m1/s1
InChIKeyRSYKBAVGTWNXGD-FDDFQTABSA-N
MW1888.35 g/mol
LogP6.33
Rot. Bonds78

About N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide

N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide (PubChem CID 165180113) has the molecular formula C84H142N16O26S3 and a molecular weight of 1888.35 g/mol. Its IUPAC name is N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide.

Molecular Properties

Compound NameN-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
PubChem CID165180113
Molecular FormulaC84H142N16O26S3
Molecular Weight1888.35 g/mol
Exact Mass1886.94
IUPAC NameN-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide
SMILESO=C(CCOCC(COCCC(=O)NCCCCCCCCCCCOC[C@H]1OC[C@@H](Nc2ncns2)[C@@H](O)[C@H]1O)(COCCC(=O)NCCCCCCCCCCCOC[C@H]1OC[C@@H](Nc2ncns2)[C@@H](O)[C@H]1O)NC(=O)COCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCCCCCCCCCCCOC[C@H]1OC[C@@H](Nc2ncns2)[C@@H](O)[C@H]1O
InChIInChI=1S/C84H142N16O26S3/c101-71(86-33-22-16-10-4-1-7-13-19-25-37-117-52-68-78(108)75(105)64(49-124-68)95-81-89-59-92-127-81)30-40-121-56-84(98-74(104)55-120-47-46-116-45-44-115-43-36-85-63-29-28-62(99(111)112)48-67(63)100(113)114,57-122-41-31-72(102)87-34-23-17-11-5-2-8-14-20-26-38-118-53-69-79(109)76(106)65(50-125-69)96-82-90-60-93-128-82)58-123-42-32-73(103)88-35-24-18-12-6-3-9-15-21-27-39-119-54-70-80(110)77(107)66(51-126-70)97-83-91-61-94-129-83/h28-29,48,59-61,64-66,68-70,75-80,85,105-110H,1-27,30-47,49-58H2,(H,86,101)(H,87,102)(H,88,103)(H,98,104)(H,89,92,95)(H,90,93,96)(H,91,94,97)/t64-,65-,66-,68-,69-,70-,75-,76-,77-,78+,79+,80+/m1/s1
InChIKeyRSYKBAVGTWNXGD-FDDFQTABSA-N
XLogP6.33
TPSA560.28 Ų
H-Bond Donors14
H-Bond Acceptors39
Rotatable Bonds78
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001888.35
LogP ≤ 56.33
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?
The IUPAC name of N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide (CID 165180113) is N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide.
What is the SMILES notation for N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?
The canonical SMILES for N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide is O=C(CCOCC(COCCC(=O)NCCCCCCCCCCCOC[C@H]1OC[C@@H](Nc2ncns2)[C@@H](O)[C@H]1O)(COCCC(=O)NCCCCCCCCCCCOC[C@H]1OC[C@@H](Nc2ncns2)[C@@H](O)[C@H]1O)NC(=O)COCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NCCCCCCCCCCCOC[C@H]1OC[C@@H](Nc2ncns2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?
The InChIKey is RSYKBAVGTWNXGD-FDDFQTABSA-N. The full InChI is InChI=1S/C84H142N16O26S3/c101-71(86-33-22-16-10-4-1-7-13-19-25-37-117-52-68-78(108)75(105)64(49-124-68)95-81-89-59-92-127-81)30-40-121-56-84(98-74(104)55-120-47-46-116-45-44-115-43-36-85-63-29-28-62(99(111)112)48-67(63)100(113)114,57-122-41-31-72(102)87-34-23-17-11-5-2-8-14-20-26-38-118-53-69-79(109)76(106)65(50-125-69)96-82-90-60-93-128-82)58-123-42-32-73(103)88-35-24-18-12-6-3-9-15-21-27-39-119-54-70-80(110)77(107)66(51-126-70)97-83-91-61-94-129-83/h28-29,48,59-61,64-66,68-70,75-80,85,105-110H,1-27,30-47,49-58H2,(H,86,101)(H,87,102)(H,88,103)(H,98,104)(H,89,92,95)(H,90,93,96)(H,91,94,97)/t64-,65-,66-,68-,69-,70-,75-,76-,77-,78+,79+,80+/m1/s1.
What are the key properties of N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide?
N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide has a molecular weight of 1888.35 g/mol, XLogP of 6.33, 78 rotatable bonds, 14 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for N-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecyl]-3-[3-[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]-2-[[3-[11-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(1,2,4-thiadiazol-5-ylamino)oxan-2-yl]methoxy]undecylamino]-3-oxopropoxy]methyl]-2-[[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]propanamide is sourced from PubChem (CID 165180113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).