[(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C25H32BrCl2N3O7 — CID 11169639

IUPAC[(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H32BrCl2N3O7/c1-11(2)17(30-23(33)38-24(3,4)5)21(32)34-10-16-18-19(37-25(6,7)36-18)20(35-16)31-15-9-13(28)12(27)8-14(15)29-22(31)26/h8-9,11,16-20H,10H2,1-7H3,(H,30,33)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyDWYYSEBJGINFLB-LASHMREHSA-N
MW637.36 g/mol
LogP5.62
Rot. Bonds6

About [(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 11169639) has the molecular formula C25H32BrCl2N3O7 and a molecular weight of 637.36 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID11169639
Molecular FormulaC25H32BrCl2N3O7
Molecular Weight637.36 g/mol
Exact Mass635.08
IUPAC Name[(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H32BrCl2N3O7/c1-11(2)17(30-23(33)38-24(3,4)5)21(32)34-10-16-18-19(37-25(6,7)36-18)20(35-16)31-15-9-13(28)12(27)8-14(15)29-22(31)26/h8-9,11,16-20H,10H2,1-7H3,(H,30,33)/t16-,17-,18-,19-,20-/m1/s1
InChIKeyDWYYSEBJGINFLB-LASHMREHSA-N
XLogP5.62
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.36
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 11169639) is [(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is DWYYSEBJGINFLB-LASHMREHSA-N. The full InChI is InChI=1S/C25H32BrCl2N3O7/c1-11(2)17(30-23(33)38-24(3,4)5)21(32)34-10-16-18-19(37-25(6,7)36-18)20(35-16)31-15-9-13(28)12(27)8-14(15)29-22(31)26/h8-9,11,16-20H,10H2,1-7H3,(H,30,33)/t16-,17-,18-,19-,20-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 637.36 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 11169639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).