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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C50H60Br2N8O8S — CID 122550547

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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESCOc1cccc(N(Cc2ccc(OCc3cn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C50H60Br2N8O8S/c1-64-41-6-4-5-38(27-41)58(30-39(61)31-60-45-15-11-35(51)25-42(45)43-26-36(52)12-16-46(43)60)28-34-9-13-40(14-10-34)68-32-37-29-59(57-56-37)18-20-66-22-24-67-23-21-65-19-17-53-48(62)8-3-2-7-47-49-44(33-69-47)54-50(63)55-49/h4-6,9-16,25-27,29,39,44,47,49,61H,2-3,7-8,17-24,28,30-33H2,1H3,(H,53,62)(H2,54,55,63)/t39?,44-,47-,49-/m0/s1
InChIKeyUMXNOFCISVTEPR-XXDVYLSYSA-N
MW1092.95 g/mol
LogP7.46
Rot. Bonds28

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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 122550547) has the molecular formula C50H60Br2N8O8S and a molecular weight of 1092.95 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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
PubChem CID122550547
Molecular FormulaC50H60Br2N8O8S
Molecular Weight1092.95 g/mol
Exact Mass1090.26
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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
SMILESCOc1cccc(N(Cc2ccc(OCc3cn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIInChI=1S/C50H60Br2N8O8S/c1-64-41-6-4-5-38(27-41)58(30-39(61)31-60-45-15-11-35(51)25-42(45)43-26-36(52)12-16-46(43)60)28-34-9-13-40(14-10-34)68-32-37-29-59(57-56-37)18-20-66-22-24-67-23-21-65-19-17-53-48(62)8-3-2-7-47-49-44(33-69-47)54-50(63)55-49/h4-6,9-16,25-27,29,39,44,47,49,61H,2-3,7-8,17-24,28,30-33H2,1H3,(H,53,62)(H2,54,55,63)/t39?,44-,47-,49-/m0/s1
InChIKeyUMXNOFCISVTEPR-XXDVYLSYSA-N
XLogP7.46
TPSA175.49 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds28
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.95
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 122550547) 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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is COc1cccc(N(Cc2ccc(OCc3cn(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)nn3)cc2)CC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1.
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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?
The InChIKey is UMXNOFCISVTEPR-XXDVYLSYSA-N. The full InChI is InChI=1S/C50H60Br2N8O8S/c1-64-41-6-4-5-38(27-41)58(30-39(61)31-60-45-15-11-35(51)25-42(45)43-26-36(52)12-16-46(43)60)28-34-9-13-40(14-10-34)68-32-37-29-59(57-56-37)18-20-66-22-24-67-23-21-65-19-17-53-48(62)8-3-2-7-47-49-44(33-69-47)54-50(63)55-49/h4-6,9-16,25-27,29,39,44,47,49,61H,2-3,7-8,17-24,28,30-33H2,1H3,(H,53,62)(H2,54,55,63)/t39?,44-,47-,49-/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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 1092.95 g/mol, XLogP of 7.46, 28 rotatable bonds, 4 hydrogen bond donors, and 14 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-[[4-[(N-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]-3-methoxyanilino)methyl]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 122550547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).