(2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C81H140N6O27S6Si — CID 45269001

IUPAC(2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCSCCCCCC(=O)NCCC[Si](CCCNC(=O)CCCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(CCCNC(=O)CCCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)c2ccccc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C81H140N6O27S6Si/c1-54(91)85-67-58(94)48-79(76(106)107,112-73(67)70(103)61(97)51-88)118-42-22-8-19-39-115-36-16-5-13-30-64(100)82-33-25-45-121(57-28-11-4-12-29-57,46-26-34-83-65(101)31-14-6-17-37-116-40-20-9-23-43-119-80(77(108)109)49-59(95)68(86-55(2)92)74(113-80)71(104)62(98)52-89)47-27-35-84-66(102)32-15-7-18-38-117-41-21-10-24-44-120-81(78(110)111)50-60(96)69(87-56(3)93)75(114-81)72(105)63(99)53-90/h4,11-12,28-29,58-63,67-75,88-90,94-99,103-105H,5-10,13-27,30-53H2,1-3H3,(H,82,100)(H,83,101)(H,84,102)(H,85,91)(H,86,92)(H,87,93)(H,106,107)(H,108,109)(H,110,111)/t58-,59-,60-,61+,62+,63+,67+,68+,69+,70+,71+,72+,73+,74+,75+,79-,80-,81-/m0/s1
InChIKeyFHVPJUXQGVGFJJ-HSERBLTDSA-N
MW1850.51 g/mol
LogP2.90
Rot. Bonds67

About (2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 45269001) has the molecular formula C81H140N6O27S6Si and a molecular weight of 1850.51 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID45269001
Molecular FormulaC81H140N6O27S6Si
Molecular Weight1850.51 g/mol
Exact Mass1848.79
IUPAC Name(2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCSCCCCCC(=O)NCCC[Si](CCCNC(=O)CCCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(CCCNC(=O)CCCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)c2ccccc2)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C81H140N6O27S6Si/c1-54(91)85-67-58(94)48-79(76(106)107,112-73(67)70(103)61(97)51-88)118-42-22-8-19-39-115-36-16-5-13-30-64(100)82-33-25-45-121(57-28-11-4-12-29-57,46-26-34-83-65(101)31-14-6-17-37-116-40-20-9-23-43-119-80(77(108)109)49-59(95)68(86-55(2)92)74(113-80)71(104)62(98)52-89)47-27-35-84-66(102)32-15-7-18-38-117-41-21-10-24-44-120-81(78(110)111)50-60(96)69(87-56(3)93)75(114-81)72(105)63(99)53-90/h4,11-12,28-29,58-63,67-75,88-90,94-99,103-105H,5-10,13-27,30-53H2,1-3H3,(H,82,100)(H,83,101)(H,84,102)(H,85,91)(H,86,92)(H,87,93)(H,106,107)(H,108,109)(H,110,111)/t58-,59-,60-,61+,62+,63+,67+,68+,69+,70+,71+,72+,73+,74+,75+,79-,80-,81-/m0/s1
InChIKeyFHVPJUXQGVGFJJ-HSERBLTDSA-N
XLogP2.90
TPSA556.95 Ų
H-Bond Donors21
H-Bond Acceptors30
Rotatable Bonds67
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001850.51
LogP ≤ 52.90
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze (2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 45269001) is (2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](SCCCCCSCCCCCC(=O)NCCC[Si](CCCNC(=O)CCCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(CCCNC(=O)CCCCCSCCCCCS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)c2ccccc2)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is FHVPJUXQGVGFJJ-HSERBLTDSA-N. The full InChI is InChI=1S/C81H140N6O27S6Si/c1-54(91)85-67-58(94)48-79(76(106)107,112-73(67)70(103)61(97)51-88)118-42-22-8-19-39-115-36-16-5-13-30-64(100)82-33-25-45-121(57-28-11-4-12-29-57,46-26-34-83-65(101)31-14-6-17-37-116-40-20-9-23-43-119-80(77(108)109)49-59(95)68(86-55(2)92)74(113-80)71(104)62(98)52-89)47-27-35-84-66(102)32-15-7-18-38-117-41-21-10-24-44-120-81(78(110)111)50-60(96)69(87-56(3)93)75(114-81)72(105)63(99)53-90/h4,11-12,28-29,58-63,67-75,88-90,94-99,103-105H,5-10,13-27,30-53H2,1-3H3,(H,82,100)(H,83,101)(H,84,102)(H,85,91)(H,86,92)(H,87,93)(H,106,107)(H,108,109)(H,110,111)/t58-,59-,60-,61+,62+,63+,67+,68+,69+,70+,71+,72+,73+,74+,75+,79-,80-,81-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1850.51 g/mol, XLogP of 2.90, 67 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetamido-2-[5-[6-[3-[bis[3-[6-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]hexanoylamino]propyl]-phenylsilyl]propylamino]-6-oxohexyl]sulfanylpentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 45269001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).