4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid

C44H71N7O6S2 — CID 142413432

IUPAC4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid
SMILESCC(CCCCCCN(CCCCCCC(C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Cc1ccc(C(=O)O)cc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C44H71N7O6S2/c1-30(45-38(52)19-11-9-17-36-40-34(28-58-36)47-43(56)49-40)15-7-3-5-13-25-51(27-32-21-23-33(24-22-32)42(54)55)26-14-6-4-8-16-31(2)46-39(53)20-12-10-18-37-41-35(29-59-37)48-44(57)50-41/h21-24,30-31,34-37,40-41H,3-20,25-29H2,1-2H3,(H,45,52)(H,46,53)(H,54,55)(H2,47,49,56)(H2,48,50,57)/t30?,31?,34-,35-,36-,37-,40-,41-/m0/s1
InChIKeyOJFGBVOPWRSBFZ-AWSNWHSUSA-N
MW858.23 g/mol
LogP6.55
Rot. Bonds29

About 4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid

4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid (PubChem CID 142413432) has the molecular formula C44H71N7O6S2 and a molecular weight of 858.23 g/mol. Its IUPAC name is 4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid
PubChem CID142413432
Molecular FormulaC44H71N7O6S2
Molecular Weight858.23 g/mol
Exact Mass857.49
IUPAC Name4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid
SMILESCC(CCCCCCN(CCCCCCC(C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Cc1ccc(C(=O)O)cc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C44H71N7O6S2/c1-30(45-38(52)19-11-9-17-36-40-34(28-58-36)47-43(56)49-40)15-7-3-5-13-25-51(27-32-21-23-33(24-22-32)42(54)55)26-14-6-4-8-16-31(2)46-39(53)20-12-10-18-37-41-35(29-59-37)48-44(57)50-41/h21-24,30-31,34-37,40-41H,3-20,25-29H2,1-2H3,(H,45,52)(H,46,53)(H,54,55)(H2,47,49,56)(H2,48,50,57)/t30?,31?,34-,35-,36-,37-,40-,41-/m0/s1
InChIKeyOJFGBVOPWRSBFZ-AWSNWHSUSA-N
XLogP6.55
TPSA181.00 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.23
LogP ≤ 56.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid (CID 142413432) is 4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid is CC(CCCCCCN(CCCCCCC(C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Cc1ccc(C(=O)O)cc1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of 4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid?
The InChIKey is OJFGBVOPWRSBFZ-AWSNWHSUSA-N. The full InChI is InChI=1S/C44H71N7O6S2/c1-30(45-38(52)19-11-9-17-36-40-34(28-58-36)47-43(56)49-40)15-7-3-5-13-25-51(27-32-21-23-33(24-22-32)42(54)55)26-14-6-4-8-16-31(2)46-39(53)20-12-10-18-37-41-35(29-59-37)48-44(57)50-41/h21-24,30-31,34-37,40-41H,3-20,25-29H2,1-2H3,(H,45,52)(H,46,53)(H,54,55)(H2,47,49,56)(H2,48,50,57)/t30?,31?,34-,35-,36-,37-,40-,41-/m0/s1.
What are the key properties of 4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid?
4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid has a molecular weight of 858.23 g/mol, XLogP of 6.55, 29 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis[7-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]octyl]amino]methyl]benzoic acid is sourced from PubChem (CID 142413432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).