(4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide

C27H34BrFN4O2 — CID 140540837

IUPAC(4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide
SMILESCOC(C[C@@H](F)CN)C(=O)N[C@@H](c1nc(-c2cccc(Br)c2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34BrFN4O2/c1-27(2,3)24(32-26(34)23(35-4)14-21(29)15-30)25-31-22(19-11-8-12-20(28)13-19)17-33(25)16-18-9-6-5-7-10-18/h5-13,17,21,23-24H,14-16,30H2,1-4H3,(H,32,34)/t21-,23?,24+/m1/s1
InChIKeyQPHKKRODYKTGKB-NXIFTKICSA-N
MW545.50 g/mol
LogP5.27
Rot. Bonds10

About (4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide

(4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide (PubChem CID 140540837) has the molecular formula C27H34BrFN4O2 and a molecular weight of 545.50 g/mol. Its IUPAC name is (4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide.

Molecular Properties

Compound Name(4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide
PubChem CID140540837
Molecular FormulaC27H34BrFN4O2
Molecular Weight545.50 g/mol
Exact Mass544.18
IUPAC Name(4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide
SMILESCOC(C[C@@H](F)CN)C(=O)N[C@@H](c1nc(-c2cccc(Br)c2)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C27H34BrFN4O2/c1-27(2,3)24(32-26(34)23(35-4)14-21(29)15-30)25-31-22(19-11-8-12-20(28)13-19)17-33(25)16-18-9-6-5-7-10-18/h5-13,17,21,23-24H,14-16,30H2,1-4H3,(H,32,34)/t21-,23?,24+/m1/s1
InChIKeyQPHKKRODYKTGKB-NXIFTKICSA-N
XLogP5.27
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide?
The IUPAC name of (4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide (CID 140540837) is (4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide.
What is the SMILES notation for (4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide?
The canonical SMILES for (4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide is COC(C[C@@H](F)CN)C(=O)N[C@@H](c1nc(-c2cccc(Br)c2)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide?
The InChIKey is QPHKKRODYKTGKB-NXIFTKICSA-N. The full InChI is InChI=1S/C27H34BrFN4O2/c1-27(2,3)24(32-26(34)23(35-4)14-21(29)15-30)25-31-22(19-11-8-12-20(28)13-19)17-33(25)16-18-9-6-5-7-10-18/h5-13,17,21,23-24H,14-16,30H2,1-4H3,(H,32,34)/t21-,23?,24+/m1/s1.
What are the key properties of (4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide?
(4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide has a molecular weight of 545.50 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-N-[(1R)-1-[1-benzyl-4-(3-bromophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-4-fluoro-2-methoxypentanamide is sourced from PubChem (CID 140540837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).