(2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane

C45H80N6O20S — CID 155486942

IUPAC(2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane
SMILESC.C.CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](OCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C43H72N6O20S.2CH4/c1-22(52)46-33-26(55)18-43(40(63)64,69-37(33)35(59)27(56)19-50)67-28(20-51)36(60)38-34(47-23(2)53)25(54)17-42(68-38,39(61)62)66-16-10-4-9-15-45-30(57)12-5-3-8-14-44-31(58)13-7-6-11-29-32-24(21-70-29)48-41(65)49-32;;/h24-29,32-38,50-51,54-56,59-60H,3-21H2,1-2H3,(H,44,58)(H,45,57)(H,46,52)(H,47,53)(H,61,62)(H,63,64)(H2,48,49,65);2*1H4/t24-,25-,26-,27+,28+,29-,32-,33+,34+,35+,36+,37+,38+,42+,43+;;/m0../s1
InChIKeyUDGCKRBUHVRRDU-PZODQSICSA-N
MW1057.22 g/mol
LogP-2.71
Rot. Bonds30

About (2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane

(2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane (PubChem CID 155486942) has the molecular formula C45H80N6O20S and a molecular weight of 1057.22 g/mol. Its IUPAC name is (2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane.

Molecular Properties

Compound Name(2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane
PubChem CID155486942
Molecular FormulaC45H80N6O20S
Molecular Weight1057.22 g/mol
Exact Mass1056.51
IUPAC Name(2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane
SMILESC.C.CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](OCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C43H72N6O20S.2CH4/c1-22(52)46-33-26(55)18-43(40(63)64,69-37(33)35(59)27(56)19-50)67-28(20-51)36(60)38-34(47-23(2)53)25(54)17-42(68-38,39(61)62)66-16-10-4-9-15-45-30(57)12-5-3-8-14-44-31(58)13-7-6-11-29-32-24(21-70-29)48-41(65)49-32;;/h24-29,32-38,50-51,54-56,59-60H,3-21H2,1-2H3,(H,44,58)(H,45,57)(H,46,52)(H,47,53)(H,61,62)(H,63,64)(H2,48,49,65);2*1H4/t24-,25-,26-,27+,28+,29-,32-,33+,34+,35+,36+,37+,38+,42+,43+;;/m0../s1
InChIKeyUDGCKRBUHVRRDU-PZODQSICSA-N
XLogP-2.71
TPSA410.66 Ų
H-Bond Donors15
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.22
LogP ≤ 5-2.71
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane with MolForge

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Related Compounds

(2S,4S,5R,6R)-2-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[8-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 54672176
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]propyl]-4-hydroxy-2-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
CID 102472687
(2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
CID 177125240
azanium (2S,4S,5R,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(E,2S,3R)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 163335306
(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 5497114
(2R,4S,5R,6R)-5-acetamido-2-[5-[[2-[[3-[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]-2,2-bis[[[2-[5-[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxypentylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]pentoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 54578522
(2S,4S,5R,6R)-5-acetamido-2-[6-[(3,5-didodecoxybenzoyl)amino]hexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102333462
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14072189
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(6-sulfanyloxyhexyl)pentanamide
CID 163480338
N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176
N-[(E)-13-acetamido-14-hydroxytetradec-10-enyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 143347452
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane?
The IUPAC name of (2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane (CID 155486942) is (2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane.
What is the SMILES notation for (2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane?
The canonical SMILES for (2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane is C.C.CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](OCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)(C(=O)O)C[C@H](O)[C@H]2NC(C)=O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane?
The InChIKey is UDGCKRBUHVRRDU-PZODQSICSA-N. The full InChI is InChI=1S/C43H72N6O20S.2CH4/c1-22(52)46-33-26(55)18-43(40(63)64,69-37(33)35(59)27(56)19-50)67-28(20-51)36(60)38-34(47-23(2)53)25(54)17-42(68-38,39(61)62)66-16-10-4-9-15-45-30(57)12-5-3-8-14-44-31(58)13-7-6-11-29-32-24(21-70-29)48-41(65)49-32;;/h24-29,32-38,50-51,54-56,59-60H,3-21H2,1-2H3,(H,44,58)(H,45,57)(H,46,52)(H,47,53)(H,61,62)(H,63,64)(H2,48,49,65);2*1H4/t24-,25-,26-,27+,28+,29-,32-,33+,34+,35+,36+,37+,38+,42+,43+;;/m0../s1.
What are the key properties of (2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane?
(2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane has a molecular weight of 1057.22 g/mol, XLogP of -2.71, 30 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-2-[5-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]pentoxy]-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid;methane is sourced from PubChem (CID 155486942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).