(2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate

C20H30N4O6S — CID 54197478

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate
SMILESNCCCCCC(=O)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H30N4O6S/c21-10-3-1-2-6-14(25)12(19(28)30-24-16(26)8-9-17(24)27)5-4-7-15-18-13(11-31-15)22-20(29)23-18/h8-9,12-13,15,18,26-27H,1-7,10-11,21H2,(H2,22,23,29)/t12?,13-,15-,18-/m0/s1
InChIKeyPMWAHUVWPCLWBB-NETIQJCGSA-N
MW454.55 g/mol
LogP0.89
Rot. Bonds12

About (2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate

(2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate (PubChem CID 54197478) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate
PubChem CID54197478
Molecular FormulaC20H30N4O6S
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate
SMILESNCCCCCC(=O)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)On1c(O)ccc1O
InChIInChI=1S/C20H30N4O6S/c21-10-3-1-2-6-14(25)12(19(28)30-24-16(26)8-9-17(24)27)5-4-7-15-18-13(11-31-15)22-20(29)23-18/h8-9,12-13,15,18,26-27H,1-7,10-11,21H2,(H2,22,23,29)/t12?,13-,15-,18-/m0/s1
InChIKeyPMWAHUVWPCLWBB-NETIQJCGSA-N
XLogP0.89
TPSA155.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze (2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate (CID 54197478) is (2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate is NCCCCCC(=O)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate?
The InChIKey is PMWAHUVWPCLWBB-NETIQJCGSA-N. The full InChI is InChI=1S/C20H30N4O6S/c21-10-3-1-2-6-14(25)12(19(28)30-24-16(26)8-9-17(24)27)5-4-7-15-18-13(11-31-15)22-20(29)23-18/h8-9,12-13,15,18,26-27H,1-7,10-11,21H2,(H2,22,23,29)/t12?,13-,15-,18-/m0/s1.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate?
(2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate has a molecular weight of 454.55 g/mol, XLogP of 0.89, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-8-amino-3-oxooctanoate is sourced from PubChem (CID 54197478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).