N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide

C90H108N6O42S6 — CID 102029429

IUPACN-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
SMILESO=C(CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)Nc1ccc(Sc2c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c2Sc2ccc(NC(=O)CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C90H108N6O42S6/c97-25-49-61(109)67(115)73(121)85(133-49)127-31-55(103)91-37-1-13-43(14-2-37)139-79-80(140-44-15-3-38(4-16-44)92-56(104)32-128-86-74(122)68(116)62(110)50(26-98)134-86)82(142-46-19-7-40(8-20-46)94-58(106)34-130-88-76(124)70(118)64(112)52(28-100)136-88)84(144-48-23-11-42(12-24-48)96-60(108)36-132-90-78(126)72(120)66(114)54(30-102)138-90)83(143-47-21-9-41(10-22-47)95-59(107)35-131-89-77(125)71(119)65(113)53(29-101)137-89)81(79)141-45-17-5-39(6-18-45)93-57(105)33-129-87-75(123)69(117)63(111)51(27-99)135-87/h1-24,49-54,61-78,85-90,97-102,109-126H,25-36H2,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)/t49-,50-,51-,52-,53-,54-,61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,85+,86+,87+,88+,89+,90+/m0/s1
InChIKeyATQZUYWBJCUGFY-RGHRAFTASA-N
MW2138.26 g/mol
LogP-4.88
Rot. Bonds42

About N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide

N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide (PubChem CID 102029429) has the molecular formula C90H108N6O42S6 and a molecular weight of 2138.26 g/mol. Its IUPAC name is N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide.

Molecular Properties

Compound NameN-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
PubChem CID102029429
Molecular FormulaC90H108N6O42S6
Molecular Weight2138.26 g/mol
Exact Mass2136.48
IUPAC NameN-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
SMILESO=C(CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)Nc1ccc(Sc2c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c2Sc2ccc(NC(=O)CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C90H108N6O42S6/c97-25-49-61(109)67(115)73(121)85(133-49)127-31-55(103)91-37-1-13-43(14-2-37)139-79-80(140-44-15-3-38(4-16-44)92-56(104)32-128-86-74(122)68(116)62(110)50(26-98)134-86)82(142-46-19-7-40(8-20-46)94-58(106)34-130-88-76(124)70(118)64(112)52(28-100)136-88)84(144-48-23-11-42(12-24-48)96-60(108)36-132-90-78(126)72(120)66(114)54(30-102)138-90)83(143-47-21-9-41(10-22-47)95-59(107)35-131-89-77(125)71(119)65(113)53(29-101)137-89)81(79)141-45-17-5-39(6-18-45)93-57(105)33-129-87-75(123)69(117)63(111)51(27-99)135-87/h1-24,49-54,61-78,85-90,97-102,109-126H,25-36H2,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)/t49-,50-,51-,52-,53-,54-,61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,85+,86+,87+,88+,89+,90+/m0/s1
InChIKeyATQZUYWBJCUGFY-RGHRAFTASA-N
XLogP-4.88
TPSA770.88 Ų
H-Bond Donors30
H-Bond Acceptors48
Rotatable Bonds42
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002138.26
LogP ≤ 5-4.88
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1048

Analyze N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide with MolForge

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Related Compounds

2-methylsulfonyl-N-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
CID 53463319
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
1-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanone
CID 91412699
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
CID 68574983
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide
CID 67135520
1,3-bis[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiourea
CID 101044992
N-octyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 102322034
[3-chloro-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]phenyl]urea
CID 53463444
N-[4-[(2R,3S,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]acetamide
CID 56646361
4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 125493964

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The IUPAC name of N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide (CID 102029429) is N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide.
What is the SMILES notation for N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The canonical SMILES for N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide is O=C(CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1O)Nc1ccc(Sc2c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c(Sc3ccc(NC(=O)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)cc3)c2Sc2ccc(NC(=O)CO[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
The InChIKey is ATQZUYWBJCUGFY-RGHRAFTASA-N. The full InChI is InChI=1S/C90H108N6O42S6/c97-25-49-61(109)67(115)73(121)85(133-49)127-31-55(103)91-37-1-13-43(14-2-37)139-79-80(140-44-15-3-38(4-16-44)92-56(104)32-128-86-74(122)68(116)62(110)50(26-98)134-86)82(142-46-19-7-40(8-20-46)94-58(106)34-130-88-76(124)70(118)64(112)52(28-100)136-88)84(144-48-23-11-42(12-24-48)96-60(108)36-132-90-78(126)72(120)66(114)54(30-102)138-90)83(143-47-21-9-41(10-22-47)95-59(107)35-131-89-77(125)71(119)65(113)53(29-101)137-89)81(79)141-45-17-5-39(6-18-45)93-57(105)33-129-87-75(123)69(117)63(111)51(27-99)135-87/h1-24,49-54,61-78,85-90,97-102,109-126H,25-36H2,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)/t49-,50-,51-,52-,53-,54-,61-,62-,63-,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,85+,86+,87+,88+,89+,90+/m0/s1.
What are the key properties of N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide?
N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide has a molecular weight of 2138.26 g/mol, XLogP of -4.88, 42 rotatable bonds, 30 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,3,4,5,6-pentakis[[4-[[2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]phenyl]sulfanyl]phenyl]sulfanylphenyl]-2-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide is sourced from PubChem (CID 102029429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).