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

C29H32BrCl2N3O7 — CID 11787278

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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(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
InChIInChI=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+/m0/s1
InChIKeyBJRDZTZUONIQOW-JGSPDANKSA-N
MW685.40 g/mol
LogP6.20
Rot. Bonds7

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 (2S)-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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 11787278) 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 (2S)-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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID11787278
Molecular FormulaC29H32BrCl2N3O7
Molecular Weight685.40 g/mol
Exact Mass683.08
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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
SMILESCC(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
InChIInChI=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+/m0/s1
InChIKeyBJRDZTZUONIQOW-JGSPDANKSA-N
XLogP6.20
TPSA110.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.40
LogP ≤ 56.20
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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate with MolForge

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Related Compounds

[(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
[(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
[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 10415420
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 11467618
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
benzyl 4-(5,6-dichloro-1-phenylbenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 69247778
benzyl (2S)-3-(4-amino-3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 58746513
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
3-hydroxypropyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 91976944

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 (2S)-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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate (CID 11787278) 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 (2S)-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 (2S)-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 (2S)-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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is BJRDZTZUONIQOW-JGSPDANKSA-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+/m0/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 (2S)-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 (2S)-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 (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 11787278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).