5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C35H45Br2N7O7S — CID 122550539

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCn1cc(OCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)nn1
InChIInChI=1S/C35H45Br2N7O7S/c36-23-5-7-29-26(17-23)27-18-24(37)6-8-30(27)44(29)19-25(45)21-51-33-20-43(42-41-33)10-12-49-14-16-50-15-13-48-11-9-38-32(46)4-2-1-3-31-34-28(22-52-31)39-35(47)40-34/h5-8,17-18,20,25,28,31,34,45H,1-4,9-16,19,21-22H2,(H,38,46)(H2,39,40,47)/t25?,28-,31-,34-/m0/s1
InChIKeyILDBGAZANGWJFF-MQTIBFBASA-N
MW867.66 g/mol
LogP4.24
Rot. Bonds22

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 122550539) has the molecular formula C35H45Br2N7O7S and a molecular weight of 867.66 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-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
PubChem CID122550539
Molecular FormulaC35H45Br2N7O7S
Molecular Weight867.66 g/mol
Exact Mass865.15
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCn1cc(OCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)nn1
InChIInChI=1S/C35H45Br2N7O7S/c36-23-5-7-29-26(17-23)27-18-24(37)6-8-30(27)44(29)19-25(45)21-51-33-20-43(42-41-33)10-12-49-14-16-50-15-13-48-11-9-38-32(46)4-2-1-3-31-34-28(22-52-31)39-35(47)40-34/h5-8,17-18,20,25,28,31,34,45H,1-4,9-16,19,21-22H2,(H,38,46)(H2,39,40,47)/t25?,28-,31-,34-/m0/s1
InChIKeyILDBGAZANGWJFF-MQTIBFBASA-N
XLogP4.24
TPSA163.02 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.66
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide with MolForge

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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-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 122550539) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]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-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCn1cc(OCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)nn1.
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-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is ILDBGAZANGWJFF-MQTIBFBASA-N. The full InChI is InChI=1S/C35H45Br2N7O7S/c36-23-5-7-29-26(17-23)27-18-24(37)6-8-30(27)44(29)19-25(45)21-51-33-20-43(42-41-33)10-12-49-14-16-50-15-13-48-11-9-38-32(46)4-2-1-3-31-34-28(22-52-31)39-35(47)40-34/h5-8,17-18,20,25,28,31,34,45H,1-4,9-16,19,21-22H2,(H,38,46)(H2,39,40,47)/t25?,28-,31-,34-/m0/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-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 867.66 g/mol, XLogP of 4.24, 22 rotatable bonds, 4 hydrogen bond donors, and 12 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-[2-[2-[2-[2-[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 122550539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).