(3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C43H52Br2N6O8S — CID 147386360

IUPAC(3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CCCOCCOCCOCCn1cc(COc2ccc(OCC(O)Cn3c4ccc(Br)cc4c4cc(Br)ccc43)cc2)nn1
InChIInChI=1S/C43H52Br2N6O8S/c44-29-7-13-39-36(22-29)37-23-30(45)8-14-40(37)51(39)25-33(53)27-59-35-11-9-34(10-12-35)58-26-31-24-50(49-48-31)15-17-56-19-21-57-20-18-55-16-3-5-32(52)4-1-2-6-41-42-38(28-60-41)46-43(54)47-42/h7-14,22-24,33,38,41-42,53H,1-6,15-21,25-28H2,(H2,46,47,54)/t33?,38-,41-,42-/m0/s1
InChIKeyDLZDMWXFRNKLQZ-YBKNVBECSA-N
MW972.80 g/mol
LogP7.05
Rot. Bonds26

About (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]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-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]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 147386360) has the molecular formula C43H52Br2N6O8S and a molecular weight of 972.80 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]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-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID147386360
Molecular FormulaC43H52Br2N6O8S
Molecular Weight972.80 g/mol
Exact Mass970.19
IUPAC Name(3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESO=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CCCOCCOCCOCCn1cc(COc2ccc(OCC(O)Cn3c4ccc(Br)cc4c4cc(Br)ccc43)cc2)nn1
InChIInChI=1S/C43H52Br2N6O8S/c44-29-7-13-39-36(22-29)37-23-30(45)8-14-40(37)51(39)25-33(53)27-59-35-11-9-34(10-12-35)58-26-31-24-50(49-48-31)15-17-56-19-21-57-20-18-55-16-3-5-32(52)4-1-2-6-41-42-38(28-60-41)46-43(54)47-42/h7-14,22-24,33,38,41-42,53H,1-6,15-21,25-28H2,(H2,46,47,54)/t33?,38-,41-,42-/m0/s1
InChIKeyDLZDMWXFRNKLQZ-YBKNVBECSA-N
XLogP7.05
TPSA160.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500972.80
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]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-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]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-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 147386360) is (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]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-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]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-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]-5-oxooctyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)CCCOCCOCCOCCn1cc(COc2ccc(OCC(O)Cn3c4ccc(Br)cc4c4cc(Br)ccc43)cc2)nn1.
What is the InChIKey of (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]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 DLZDMWXFRNKLQZ-YBKNVBECSA-N. The full InChI is InChI=1S/C43H52Br2N6O8S/c44-29-7-13-39-36(22-29)37-23-30(45)8-14-40(37)51(39)25-33(53)27-59-35-11-9-34(10-12-35)58-26-31-24-50(49-48-31)15-17-56-19-21-57-20-18-55-16-3-5-32(52)4-1-2-6-41-42-38(28-60-41)46-43(54)47-42/h7-14,22-24,33,38,41-42,53H,1-6,15-21,25-28H2,(H2,46,47,54)/t33?,38-,41-,42-/m0/s1.
What are the key properties of (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]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-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]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 972.80 g/mol, XLogP of 7.05, 26 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-4-[8-[2-[2-[2-[4-[[4-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]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 147386360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).