[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate

C20H25BrN4O3 — CID 67199777

IUPAC[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate
SMILESCCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C20H25BrN4O3/c1-3-12(2)17(28-20(22)27)19(26)25-10-4-5-16(25)18-23-11-15(24-18)13-6-8-14(21)9-7-13/h6-9,11-12,16-17H,3-5,10H2,1-2H3,(H2,22,27)(H,23,24)/t12?,16-,17-/m0/s1
InChIKeyIEHCPWQHJFILEN-XZNKJRRYSA-N
MW449.35 g/mol
LogP4.01
Rot. Bonds6

About [(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate

[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate (PubChem CID 67199777) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate
PubChem CID67199777
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Name[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate
SMILESCCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C20H25BrN4O3/c1-3-12(2)17(28-20(22)27)19(26)25-10-4-5-16(25)18-23-11-15(24-18)13-6-8-14(21)9-7-13/h6-9,11-12,16-17H,3-5,10H2,1-2H3,(H2,22,27)(H,23,24)/t12?,16-,17-/m0/s1
InChIKeyIEHCPWQHJFILEN-XZNKJRRYSA-N
XLogP4.01
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

butyl N-[2-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
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Methyl ((S)-1-((S)-2-(4-(4-broMophenyl)-1H-iMidazol-2-yl)pyrrolidin-1-yl)-3-Methyl-1-oxobutan-2-yl)carbaMate
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2-cyclopentyloxy-N-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]acetamide
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US20230312542, Example 81
CID 156873223
methyl N-[(1S)-2-methyl-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)pyrrolidine-1-carbonyl]propyl]carbamate
CID 54761712
methyl N-[(1S)-2-methyl-1-[(2R)-2-[5-(p-tolyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]propyl]carbamate
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methyl N-[(1S)-1-[(2R)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate (CID 67199777) is [(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate is CCC(C)[C@H](OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate?
The InChIKey is IEHCPWQHJFILEN-XZNKJRRYSA-N. The full InChI is InChI=1S/C20H25BrN4O3/c1-3-12(2)17(28-20(22)27)19(26)25-10-4-5-16(25)18-23-11-15(24-18)13-6-8-14(21)9-7-13/h6-9,11-12,16-17H,3-5,10H2,1-2H3,(H2,22,27)(H,23,24)/t12?,16-,17-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate?
[(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate has a molecular weight of 449.35 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate is sourced from PubChem (CID 67199777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).