1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

C20H30N4O9S2 — CID 54212065

IUPAC1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C20H30N4O9S2/c25-15(7-4-3-6-13-18-12(11-34-13)22-20(29)23-18)21-9-5-1-2-8-17(27)33-24-16(26)10-14(19(24)28)35(30,31)32/h10,12-13,18,26,28H,1-9,11H2,(H,21,25)(H2,22,23,29)(H,30,31,32)/t12-,13-,18-/m0/s1
InChIKeyPWPQCQOHEGUOED-LXIYXOSZSA-N
MW534.61 g/mol
LogP0.50
Rot. Bonds13

About 1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid

1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 54212065) has the molecular formula C20H30N4O9S2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

Compound Name1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
PubChem CID54212065
Molecular FormulaC20H30N4O9S2
Molecular Weight534.61 g/mol
Exact Mass534.15
IUPAC Name1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O
InChIInChI=1S/C20H30N4O9S2/c25-15(7-4-3-6-13-18-12(11-34-13)22-20(29)23-18)21-9-5-1-2-8-17(27)33-24-16(26)10-14(19(24)28)35(30,31)32/h10,12-13,18,26,28H,1-9,11H2,(H,21,25)(H2,22,23,29)(H,30,31,32)/t12-,13-,18-/m0/s1
InChIKeyPWPQCQOHEGUOED-LXIYXOSZSA-N
XLogP0.50
TPSA196.29 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.61
LogP ≤ 50.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The IUPAC name of 1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid (CID 54212065) is 1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid.
What is the SMILES notation for 1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The canonical SMILES for 1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O.
What is the InChIKey of 1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
The InChIKey is PWPQCQOHEGUOED-LXIYXOSZSA-N. The full InChI is InChI=1S/C20H30N4O9S2/c25-15(7-4-3-6-13-18-12(11-34-13)22-20(29)23-18)21-9-5-1-2-8-17(27)33-24-16(26)10-14(19(24)28)35(30,31)32/h10,12-13,18,26,28H,1-9,11H2,(H,21,25)(H2,22,23,29)(H,30,31,32)/t12-,13-,18-/m0/s1.
What are the key properties of 1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid?
1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 534.61 g/mol, XLogP of 0.50, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 54212065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).