[(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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

C29H32BrCl2N3O7 — CID 11763863

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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

[(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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 11763863) has the molecular formula C29H32BrCl2N3O7 and a molecular weight of 685.40 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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• PubChem CID: 11763863
• Molecular Formula: C29H32BrCl2N3O7
• Molecular Weight: 685.40 g/mol
• Exact Mass: 683.08
• 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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C29H32BrCl2N3O7/c1-28(2,3)42-27(37)34-19(11-15-9-7-6-8-10-15)25(36)38-14-21-22-23(41-29(4,5)40-22)24(39-21)35-20-13-17(32)16(31)12-18(20)33-26(35)30/h6-10,12-13,19,21-24H,11,14H2,1-5H3,(H,34,37)/t19-,21-,22-,23-,24-/m1/s1
• InChIKey: BJRDZTZUONIQOW-JTYPQFNSSA-N
• XLogP: 6.20
• TPSA: 110.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.40
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 11763863) 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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate.

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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

The InChIKey is BJRDZTZUONIQOW-JTYPQFNSSA-N. The full InChI is InChI=1S/C29H32BrCl2N3O7/c1-28(2,3)42-27(37)34-19(11-15-9-7-6-8-10-15)25(36)38-14-21-22-23(41-29(4,5)40-22)24(39-21)35-20-13-17(32)16(31)12-18(20)33-26(35)30/h6-10,12-13,19,21-24H,11,14H2,1-5H3,(H,34,37)/t19-,21-,22-,23-,24-/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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?

[(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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 685.40 g/mol, XLogP of 6.20, 7 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)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 11763863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).