[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate

C23H28BrN7O3 — CID 170650379

IUPAC[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate
SMILESCC[C@H](C(=O)N1CCN=C1Nc1ccc2[nH]cnc2c1Br)[C@H](COC(C)=O)Cc1cncn1C
InChIInChI=1S/C23H28BrN7O3/c1-4-17(15(11-34-14(2)32)9-16-10-25-13-30(16)3)22(33)31-8-7-26-23(31)29-18-5-6-19-21(20(18)24)28-12-27-19/h5-6,10,12-13,15,17H,4,7-9,11H2,1-3H3,(H,26,29)(H,27,28)/t15-,17-/m0/s1
InChIKeyHZSSNJCBWUYWSY-RDJZCZTQSA-N
MW530.43 g/mol
LogP3.12
Rot. Bonds8

About [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate

[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate (PubChem CID 170650379) has the molecular formula C23H28BrN7O3 and a molecular weight of 530.43 g/mol. Its IUPAC name is [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate
PubChem CID170650379
Molecular FormulaC23H28BrN7O3
Molecular Weight530.43 g/mol
Exact Mass529.14
IUPAC Name[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate
SMILESCC[C@H](C(=O)N1CCN=C1Nc1ccc2[nH]cnc2c1Br)[C@H](COC(C)=O)Cc1cncn1C
InChIInChI=1S/C23H28BrN7O3/c1-4-17(15(11-34-14(2)32)9-16-10-25-13-30(16)3)22(33)31-8-7-26-23(31)29-18-5-6-19-21(20(18)24)28-12-27-19/h5-6,10,12-13,15,17H,4,7-9,11H2,1-3H3,(H,26,29)(H,27,28)/t15-,17-/m0/s1
InChIKeyHZSSNJCBWUYWSY-RDJZCZTQSA-N
XLogP3.12
TPSA117.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate?
The IUPAC name of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate (CID 170650379) is [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate.
What is the SMILES notation for [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate?
The canonical SMILES for [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate is CC[C@H](C(=O)N1CCN=C1Nc1ccc2[nH]cnc2c1Br)[C@H](COC(C)=O)Cc1cncn1C.
What is the InChIKey of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate?
The InChIKey is HZSSNJCBWUYWSY-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H28BrN7O3/c1-4-17(15(11-34-14(2)32)9-16-10-25-13-30(16)3)22(33)31-8-7-26-23(31)29-18-5-6-19-21(20(18)24)28-12-27-19/h5-6,10,12-13,15,17H,4,7-9,11H2,1-3H3,(H,26,29)(H,27,28)/t15-,17-/m0/s1.
What are the key properties of [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate?
[(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate has a molecular weight of 530.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[2-[(4-bromo-1H-benzimidazol-5-yl)amino]-4,5-dihydroimidazole-1-carbonyl]-2-[(3-methylimidazol-4-yl)methyl]pentyl] acetate is sourced from PubChem (CID 170650379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).