[2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate

C30H37N5O4 — CID 69157049

IUPAC[2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate
SMILESCC(C)=CCn1c(N2CC3CN(OC(=O)OC(C)(C)C)CC3C2)nc2ccc(NC(=O)c3ccccc3)cc21
InChIInChI=1S/C30H37N5O4/c1-20(2)13-14-35-26-15-24(31-27(36)21-9-7-6-8-10-21)11-12-25(26)32-28(35)33-16-22-18-34(19-23(22)17-33)39-29(37)38-30(3,4)5/h6-13,15,22-23H,14,16-19H2,1-5H3,(H,31,36)
InChIKeyBDWUKPGXTKBILD-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.49
Rot. Bonds6

About [2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate

[2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate (PubChem CID 69157049) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is [2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate.

Molecular Properties

Compound Name[2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate
PubChem CID69157049
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Name[2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate
SMILESCC(C)=CCn1c(N2CC3CN(OC(=O)OC(C)(C)C)CC3C2)nc2ccc(NC(=O)c3ccccc3)cc21
InChIInChI=1S/C30H37N5O4/c1-20(2)13-14-35-26-15-24(31-27(36)21-9-7-6-8-10-21)11-12-25(26)32-28(35)33-16-22-18-34(19-23(22)17-33)39-29(37)38-30(3,4)5/h6-13,15,22-23H,14,16-19H2,1-5H3,(H,31,36)
InChIKeyBDWUKPGXTKBILD-UHFFFAOYSA-N
XLogP5.49
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)benzimidazol-5-yl]benzamide
CID 69406409
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CID 143094426
ditert-butyl 7-benzamido-2-[(2-methylpropan-2-yl)oxy]-4-oxopyrimido[4,5-b]indole-1,9-dicarboxylate
CID 143724233
tert-butyl N-[(3R,5S)-1-[3-[(3S,5R)-3,5-bis[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-[(4-carbamoylbenzoyl)amino]quinoxalin-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-3-yl]carbamate
CID 87829598
N-[2-(3-aminopiperidin-1-yl)-3-(3-methylbut-2-enyl)-1,2-dihydrobenzimidazol-5-yl]benzamide
CID 143294206
8-[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione
CID 66953431
3,7-dimethyloct-6-enyl 3-(3-benzamidophenyl)prop-2-enoate
CID 91455714
tert-butyl 2-benzamido-4-[(E)-2-cyclohexylethenyl]benzoate
CID 140539352
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid
CID 46362953
N-[(8-acetamido-3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-4-yl)methyl]benzamide
CID 163031368
N-[1-methyl-2-[2-(2-oxopyrrolidin-1-yl)ethyl]benzimidazol-5-yl]benzamide
CID 17235960

Frequently Asked Questions

What is the IUPAC name of [2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate?
The IUPAC name of [2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate (CID 69157049) is [2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate.
What is the SMILES notation for [2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate?
The canonical SMILES for [2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate is CC(C)=CCn1c(N2CC3CN(OC(=O)OC(C)(C)C)CC3C2)nc2ccc(NC(=O)c3ccccc3)cc21.
What is the InChIKey of [2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate?
The InChIKey is BDWUKPGXTKBILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-20(2)13-14-35-26-15-24(31-27(36)21-9-7-6-8-10-21)11-12-25(26)32-28(35)33-16-22-18-34(19-23(22)17-33)39-29(37)38-30(3,4)5/h6-13,15,22-23H,14,16-19H2,1-5H3,(H,31,36).
What are the key properties of [2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate?
[2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate has a molecular weight of 531.66 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-benzamido-1-(3-methylbut-2-enyl)benzimidazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl] tert-butyl carbonate is sourced from PubChem (CID 69157049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).