(3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C51H61Br2N7O8S — CID 158597573

IUPAC(3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N(Cc2ccc(OCc3cn(CCOCCOCCOCCCC(=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/C51H61Br2N7O8S/c1-64-43-9-4-6-39(28-43)58(31-41(62)32-60-47-17-13-36(52)26-44(47)45-27-37(53)14-18-48(45)60)29-35-11-15-42(16-12-35)68-33-38-30-59(57-56-38)19-21-66-23-25-67-24-22-65-20-5-8-40(61)7-2-3-10-49-50-46(34-69-49)54-51(63)55-50/h4,6,9,11-18,26-28,30,41,46,49-50,62H,2-3,5,7-8,10,19-25,29,31-34H2,1H3,(H2,54,55,63)/t41?,46-,49-,50-/m0/s1
InChIKeyHVFNVYATJNWJMF-LCLNJUNSSA-N
MW1091.96 g/mol
LogP8.69
Rot. Bonds29

About (3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 158597573) has the molecular formula C51H61Br2N7O8S and a molecular weight of 1091.96 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID158597573
Molecular FormulaC51H61Br2N7O8S
Molecular Weight1091.96 g/mol
Exact Mass1089.27
IUPAC Name(3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCOc1cccc(N(Cc2ccc(OCc3cn(CCOCCOCCOCCCC(=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/C51H61Br2N7O8S/c1-64-43-9-4-6-39(28-43)58(31-41(62)32-60-47-17-13-36(52)26-44(47)45-27-37(53)14-18-48(45)60)29-35-11-15-42(16-12-35)68-33-38-30-59(57-56-38)19-21-66-23-25-67-24-22-65-20-5-8-40(61)7-2-3-10-49-50-46(34-69-49)54-51(63)55-50/h4,6,9,11-18,26-28,30,41,46,49-50,62H,2-3,5,7-8,10,19-25,29,31-34H2,1H3,(H2,54,55,63)/t41?,46-,49-,50-/m0/s1
InChIKeyHVFNVYATJNWJMF-LCLNJUNSSA-N
XLogP8.69
TPSA163.46 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.96
LogP ≤ 58.69
H-Bond Donors ≤ 53
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 (3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of (3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 158597573) is (3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for (3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for (3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is COc1cccc(N(Cc2ccc(OCc3cn(CCOCCOCCOCCCC(=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 (3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is HVFNVYATJNWJMF-LCLNJUNSSA-N. The full InChI is InChI=1S/C51H61Br2N7O8S/c1-64-43-9-4-6-39(28-43)58(31-41(62)32-60-47-17-13-36(52)26-44(47)45-27-37(53)14-18-48(45)60)29-35-11-15-42(16-12-35)68-33-38-30-59(57-56-38)19-21-66-23-25-67-24-22-65-20-5-8-40(61)7-2-3-10-49-50-46(34-69-49)54-51(63)55-50/h4,6,9,11-18,26-28,30,41,46,49-50,62H,2-3,5,7-8,10,19-25,29,31-34H2,1H3,(H2,54,55,63)/t41?,46-,49-,50-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
(3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 1091.96 g/mol, XLogP of 8.69, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[8-[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]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 158597573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).