5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide

C28H51N7O11S — CID 125154617

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide
SMILESN[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)[C@@H](O)C[C@@H]3N)[C@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
InChIInChI=1S/C28H51N7O11S/c29-10-5-11(30)25(46-27-22(40)19(32)21(39)16(8-36)44-27)23(41)24(10)45-26-12(31)6-14(37)15(43-26)7-33-18(38)4-2-1-3-17-20-13(9-47-17)34-28(42)35-20/h10-17,19-27,36-37,39-41H,1-9,29-32H2,(H,33,38)(H2,34,35,42)/t10-,11-,12+,13+,14+,15-,16-,17+,19+,20+,21-,22+,23-,24-,25+,26-,27-/m1/s1
InChIKeyDNMIHSPKPKIPBY-AQVRBUMQSA-N
MW693.82 g/mol
LogP-5.41
Rot. Bonds12

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide (PubChem CID 125154617) has the molecular formula C28H51N7O11S and a molecular weight of 693.82 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide
PubChem CID125154617
Molecular FormulaC28H51N7O11S
Molecular Weight693.82 g/mol
Exact Mass693.34
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide
SMILESN[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)[C@@H](O)C[C@@H]3N)[C@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O
InChIInChI=1S/C28H51N7O11S/c29-10-5-11(30)25(46-27-22(40)19(32)21(39)16(8-36)44-27)23(41)24(10)45-26-12(31)6-14(37)15(43-26)7-33-18(38)4-2-1-3-17-20-13(9-47-17)34-28(42)35-20/h10-17,19-27,36-37,39-41H,1-9,29-32H2,(H,33,38)(H2,34,35,42)/t10-,11-,12+,13+,14+,15-,16-,17+,19+,20+,21-,22+,23-,24-,25+,26-,27-/m1/s1
InChIKeyDNMIHSPKPKIPBY-AQVRBUMQSA-N
XLogP-5.41
TPSA312.38 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.82
LogP ≤ 5-5.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide with MolForge

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Related Compounds

N-[[(3S,4S,6R)-6-[(2R,3R)-4,6-diamino-3-[(3R,4R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hexanamide trichloride
CID 159474929
(3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid
CID 58658399
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[3-[3-[(2S,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5R,6R)-3-amino-5-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 146014740
[(2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6S)-2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
CID 51030837
(3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,5R,6S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 176612034
[(2R,3S,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoate
CID 169433976
N-(3-hydrazinylpropyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 123461079
[4-amino-6-[4,6-diamino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylcarbamic acid
CID 162957026
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[3-[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexanamide
CID 86289918
(2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid
CID 23651589
tris((2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol);sulfuric acid
CID 173044429
N-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 172640183

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide (CID 125154617) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide is N[C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@H](O)[C@H](O[C@H]3O[C@H](CNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)[C@@H](O)C[C@@H]3N)[C@H](N)C[C@H]2N)O[C@H](CO)[C@H]1O.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide?
The InChIKey is DNMIHSPKPKIPBY-AQVRBUMQSA-N. The full InChI is InChI=1S/C28H51N7O11S/c29-10-5-11(30)25(46-27-22(40)19(32)21(39)16(8-36)44-27)23(41)24(10)45-26-12(31)6-14(37)15(43-26)7-33-18(38)4-2-1-3-17-20-13(9-47-17)34-28(42)35-20/h10-17,19-27,36-37,39-41H,1-9,29-32H2,(H,33,38)(H2,34,35,42)/t10-,11-,12+,13+,14+,15-,16-,17+,19+,20+,21-,22+,23-,24-,25+,26-,27-/m1/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide has a molecular weight of 693.82 g/mol, XLogP of -5.41, 12 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[(2R,3S,5S,6R)-5-amino-6-[(1R,2R,3S,4R,6R)-4,6-diamino-3-[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]pentanamide is sourced from PubChem (CID 125154617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).