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

C20H25BrN4O3 — CID 67199775

IUPAC[(3S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate
SMILESCC[C@H](C)C(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-UBZWXBNLSA-N
MW449.35 g/mol
LogP4.01
Rot. Bonds6

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

[(3S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate (PubChem CID 67199775) has the molecular formula C20H25BrN4O3 and a molecular weight of 449.35 g/mol. Its IUPAC name is [(3S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate.

Molecular Properties

Compound Name[(3S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate
PubChem CID67199775
Molecular FormulaC20H25BrN4O3
Molecular Weight449.35 g/mol
Exact Mass448.11
IUPAC Name[(3S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate
SMILESCC[C@H](C)C(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-UBZWXBNLSA-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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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate?
The IUPAC name of [(3S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate (CID 67199775) is [(3S)-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 [(3S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate?
The canonical SMILES for [(3S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate is CC[C@H](C)C(OC(N)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of [(3S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate?
The InChIKey is IEHCPWQHJFILEN-UBZWXBNLSA-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 [(3S)-1-[(2S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl] carbamate?
[(3S)-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 [(3S)-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 67199775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).