[(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

C39H65N5O27S5 — CID 89292355

IUPAC[(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
SMILESCO[C@H]1C(COS(=O)(=O)O)O[C@@H](O[C@H]2C(C(O)O)O[C@@H](OCC(O)[C@@H](O)[C@@H](O)C(O)CNc3cccc(NC(=O)CCCNC(=O)CNC(=O)CCCCC4CCSS4)c3)C(OS(=O)(=O)O)[C@@H]2O)C(NS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C39H65N5O27S5/c1-65-33-24(18-67-75(59,60)61)68-38(28(31(33)52)44-74(56,57)58)69-34-32(53)35(71-76(62,63)64)39(70-36(34)37(54)55)66-17-23(46)30(51)29(50)22(45)15-41-19-6-4-7-20(14-19)43-26(48)10-5-12-40-27(49)16-42-25(47)9-3-2-8-21-11-13-72-73-21/h4,6-7,14,21-24,28-39,41,44-46,50-55H,2-3,5,8-13,15-18H2,1H3,(H,40,49)(H,42,47)(H,43,48)(H,56,57,58)(H,59,60,61)(H,62,63,64)/t21?,22?,23?,24?,28?,29-,30+,31-,32+,33-,34+,35?,36?,38-,39+/m0/s1
InChIKeyJAZMQOYISNKRQC-BHLNTFPCSA-N
MW1196.29 g/mol
LogP-5.13
Rot. Bonds32

About [(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid

[(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (PubChem CID 89292355) has the molecular formula C39H65N5O27S5 and a molecular weight of 1196.29 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.

Molecular Properties

Compound Name[(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
PubChem CID89292355
Molecular FormulaC39H65N5O27S5
Molecular Weight1196.29 g/mol
Exact Mass1195.25
IUPAC Name[(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
SMILESCO[C@H]1C(COS(=O)(=O)O)O[C@@H](O[C@H]2C(C(O)O)O[C@@H](OCC(O)[C@@H](O)[C@@H](O)C(O)CNc3cccc(NC(=O)CCCNC(=O)CNC(=O)CCCCC4CCSS4)c3)C(OS(=O)(=O)O)[C@@H]2O)C(NS(=O)(=O)O)[C@@H]1O
InChIInChI=1S/C39H65N5O27S5/c1-65-33-24(18-67-75(59,60)61)68-38(28(31(33)52)44-74(56,57)58)69-34-32(53)35(71-76(62,63)64)39(70-36(34)37(54)55)66-17-23(46)30(51)29(50)22(45)15-41-19-6-4-7-20(14-19)43-26(48)10-5-12-40-27(49)16-42-25(47)9-3-2-8-21-11-13-72-73-21/h4,6-7,14,21-24,28-39,41,44-46,50-55H,2-3,5,8-13,15-18H2,1H3,(H,40,49)(H,42,47)(H,43,48)(H,56,57,58)(H,59,60,61)(H,62,63,64)/t21?,22?,23?,24?,28?,29-,30+,31-,32+,33-,34+,35?,36?,38-,39+/m0/s1
InChIKeyJAZMQOYISNKRQC-BHLNTFPCSA-N
XLogP-5.13
TPSA500.92 Ų
H-Bond Donors16
H-Bond Acceptors27
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.29
LogP ≤ 5-5.13
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The IUPAC name of [(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid (CID 89292355) is [(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid.
What is the SMILES notation for [(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The canonical SMILES for [(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is CO[C@H]1C(COS(=O)(=O)O)O[C@@H](O[C@H]2C(C(O)O)O[C@@H](OCC(O)[C@@H](O)[C@@H](O)C(O)CNc3cccc(NC(=O)CCCNC(=O)CNC(=O)CCCCC4CCSS4)c3)C(OS(=O)(=O)O)[C@@H]2O)C(NS(=O)(=O)O)[C@@H]1O.
What is the InChIKey of [(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
The InChIKey is JAZMQOYISNKRQC-BHLNTFPCSA-N. The full InChI is InChI=1S/C39H65N5O27S5/c1-65-33-24(18-67-75(59,60)61)68-38(28(31(33)52)44-74(56,57)58)69-34-32(53)35(71-76(62,63)64)39(70-36(34)37(54)55)66-17-23(46)30(51)29(50)22(45)15-41-19-6-4-7-20(14-19)43-26(48)10-5-12-40-27(49)16-42-25(47)9-3-2-8-21-11-13-72-73-21/h4,6-7,14,21-24,28-39,41,44-46,50-55H,2-3,5,8-13,15-18H2,1H3,(H,40,49)(H,42,47)(H,43,48)(H,56,57,58)(H,59,60,61)(H,62,63,64)/t21?,22?,23?,24?,28?,29-,30+,31-,32+,33-,34+,35?,36?,38-,39+/m0/s1.
What are the key properties of [(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid?
[(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid has a molecular weight of 1196.29 g/mol, XLogP of -5.13, 32 rotatable bonds, 16 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R)-2-[(3R,4R,6R)-2-(dihydroxymethyl)-6-[(3R,4S)-6-[3-[4-[[2-[5-(dithiolan-3-yl)pentanoylamino]acetyl]amino]butanoylamino]anilino]-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-methoxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid is sourced from PubChem (CID 89292355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).