[(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

C39H68N4O40S8 — CID 90664022

IUPAC[(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESCC(C)(CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)CC(=O)NC1CCCCC1)CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)CC(=O)NC1CCCCC1
InChIInChI=1S/C39H68N4O40S8/c1-39(2,17-29(46)42(19-27(44)40-23-9-5-3-6-10-23)13-15-72-37-35(82-90(66,67)68)33(80-88(60,61)62)31(78-86(54,55)56)25(76-37)21-74-84(48,49)50)18-30(47)43(20-28(45)41-24-11-7-4-8-12-24)14-16-73-38-36(83-91(69,70)71)34(81-89(63,64)65)32(79-87(57,58)59)26(77-38)22-75-85(51,52)53/h23-26,31-38H,3-22H2,1-2H3,(H,40,44)(H,41,45)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/t25-,26-,31+,32+,33-,34-,35+,36+,37-,38-/m0/s1
InChIKeyGWSMQHDZTCWEBK-DVNSTRPZSA-N
MW1489.50 g/mol
LogP-4.40
Rot. Bonds36

About [(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate

[(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (PubChem CID 90664022) has the molecular formula C39H68N4O40S8 and a molecular weight of 1489.50 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
PubChem CID90664022
Molecular FormulaC39H68N4O40S8
Molecular Weight1489.50 g/mol
Exact Mass1488.12
IUPAC Name[(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
SMILESCC(C)(CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)CC(=O)NC1CCCCC1)CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)CC(=O)NC1CCCCC1
InChIInChI=1S/C39H68N4O40S8/c1-39(2,17-29(46)42(19-27(44)40-23-9-5-3-6-10-23)13-15-72-37-35(82-90(66,67)68)33(80-88(60,61)62)31(78-86(54,55)56)25(76-37)21-74-84(48,49)50)18-30(47)43(20-28(45)41-24-11-7-4-8-12-24)14-16-73-38-36(83-91(69,70)71)34(81-89(63,64)65)32(79-87(57,58)59)26(77-38)22-75-85(51,52)53/h23-26,31-38H,3-22H2,1-2H3,(H,40,44)(H,41,45)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/t25-,26-,31+,32+,33-,34-,35+,36+,37-,38-/m0/s1
InChIKeyGWSMQHDZTCWEBK-DVNSTRPZSA-N
XLogP-4.40
TPSA644.54 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds36
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001489.50
LogP ≤ 5-4.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-2-[2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 11274267
trisodium;[(2S,3R,4S,5R,6S)-2-[[2-[benzyl-[2-(cyclohexylamino)-2-oxoethyl]amino]-2-oxoethoxy]methyl]-6-methoxy-3,5-disulfonatooxyoxan-4-yl] sulfate
CID 90664017
2-[acetyl(2-methoxyethyl)amino]-N-cyclohexylacetamide
CID 113159800
[2-[ethyl-[2-[[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-trisulfooxyoxan-2-yl]methylamino]-2-oxoethyl]amino]-2-oxoethyl] hydrogen sulfate
CID 70689049
[(2R,3R,4S,5R)-3-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-3,4-disulfooxy-6-(sulfooxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-3,4-disulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-hydroxy-4,5-disulfooxyoxan-2-yl]methyl hydrogen sulfate
CID 91847026
[(2R,3R,4S,5S,6S)-2-[[[2-[acetyl(cyclododecyl)amino]acetyl]amino]methyl]-6-methoxy-3,5-disulfooxyoxan-4-yl] hydrogen sulfate
CID 70697374
[2-hydroxy-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate
CID 22325996
(2R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[3-(octadecanoylamino)propoxy]-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxane-3-sulfonic acid
CID 177380385
(2R,3R,4S,5R,6R)-3,4,5-trisulfooxy-6-[(2R,3R,4R,5R)-4-sulfooxy-2,5-bis(sulfooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylic acid
CID 11216619
2-[acetyl(3-methoxypropyl)amino]-N-cycloheptylacetamide
CID 113160065
[(2R,3R,4S,5R)-5-[(3R,4R,5R)-3,4-disulfooxy-5-(sulfooxymethyl)cyclohexyl]oxy-3,4-disulfooxyoxolan-2-yl]methyl hydrogen sulfate
CID 166766414
[(2S,3S,4S,5R,6R)-2,4,6-trisulfooxy-5-[(2R,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-3-yl]methanesulfonic acid
CID 71716020

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The IUPAC name of [(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate (CID 90664022) is [(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The canonical SMILES for [(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is CC(C)(CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)CC(=O)NC1CCCCC1)CC(=O)N(CCO[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O)CC(=O)NC1CCCCC1.
What is the InChIKey of [(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
The InChIKey is GWSMQHDZTCWEBK-DVNSTRPZSA-N. The full InChI is InChI=1S/C39H68N4O40S8/c1-39(2,17-29(46)42(19-27(44)40-23-9-5-3-6-10-23)13-15-72-37-35(82-90(66,67)68)33(80-88(60,61)62)31(78-86(54,55)56)25(76-37)21-74-84(48,49)50)18-30(47)43(20-28(45)41-24-11-7-4-8-12-24)14-16-73-38-36(83-91(69,70)71)34(81-89(63,64)65)32(79-87(57,58)59)26(77-38)22-75-85(51,52)53/h23-26,31-38H,3-22H2,1-2H3,(H,40,44)(H,41,45)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/t25-,26-,31+,32+,33-,34-,35+,36+,37-,38-/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate?
[(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate has a molecular weight of 1489.50 g/mol, XLogP of -4.40, 36 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-2-[2-[[2-(cyclohexylamino)-2-oxoethyl]-[5-[[2-(cyclohexylamino)-2-oxoethyl]-[2-[(2S,3R,4S,5R,6S)-3,4,5-trisulfooxy-6-(sulfooxymethyl)oxan-2-yl]oxyethyl]amino]-3,3-dimethyl-5-oxopentanoyl]amino]ethoxy]-3,5-disulfooxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate is sourced from PubChem (CID 90664022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).