methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H24BrN7O3 — CID 71580827

IUPACmethyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(N=[N+]=[N-])cc2)c(Br)[nH]1)C(C)C
InChIInChI=1S/C20H24BrN7O3/c1-11(2)15(24-20(30)31-3)19(29)28-10-4-5-14(28)18-23-16(17(21)25-18)12-6-8-13(9-7-12)26-27-22/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,23,25)(H,24,30)/t14-,15-/m0/s1
InChIKeyMOMUFKSOCOPXAG-GJZGRUSLSA-N
MW490.36 g/mol
LogP4.83
Rot. Bonds6

About methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71580827) has the molecular formula C20H24BrN7O3 and a molecular weight of 490.36 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID71580827
Molecular FormulaC20H24BrN7O3
Molecular Weight490.36 g/mol
Exact Mass489.11
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(N=[N+]=[N-])cc2)c(Br)[nH]1)C(C)C
InChIInChI=1S/C20H24BrN7O3/c1-11(2)15(24-20(30)31-3)19(29)28-10-4-5-14(28)18-23-16(17(21)25-18)12-6-8-13(9-7-12)26-27-22/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,23,25)(H,24,30)/t14-,15-/m0/s1
InChIKeyMOMUFKSOCOPXAG-GJZGRUSLSA-N
XLogP4.83
TPSA136.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71580827) is methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc(N=[N+]=[N-])cc2)c(Br)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MOMUFKSOCOPXAG-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H24BrN7O3/c1-11(2)15(24-20(30)31-3)19(29)28-10-4-5-14(28)18-23-16(17(21)25-18)12-6-8-13(9-7-12)26-27-22/h6-9,11,14-15H,4-5,10H2,1-3H3,(H,23,25)(H,24,30)/t14-,15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 490.36 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[4-(4-azidophenyl)-5-bromo-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71580827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).