methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C22H27BrF2N4O4 — CID 59611254

IUPACmethyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](COC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
InChIInChI=1S/C22H27BrF2N4O4/c1-12(2)18(28-22(31)32-3)20(30)29-10-13(11-33-21(24)25)8-17(29)19-26-9-16(27-19)14-4-6-15(23)7-5-14/h4-7,9,12-13,17-18,21H,8,10-11H2,1-3H3,(H,26,27)(H,28,31)/t13-,17-,18-/m0/s1
InChIKeyKUXRTCSIEYVQNR-KKXDTOCCSA-N
MW529.38 g/mol
LogP4.35
Rot. Bonds8

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

methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59611254) has the molecular formula C22H27BrF2N4O4 and a molecular weight of 529.38 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59611254
Molecular FormulaC22H27BrF2N4O4
Molecular Weight529.38 g/mol
Exact Mass528.12
IUPAC Namemethyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1C[C@@H](COC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C
InChIInChI=1S/C22H27BrF2N4O4/c1-12(2)18(28-22(31)32-3)20(30)29-10-13(11-33-21(24)25)8-17(29)19-26-9-16(27-19)14-4-6-15(23)7-5-14/h4-7,9,12-13,17-18,21H,8,10-11H2,1-3H3,(H,26,27)(H,28,31)/t13-,17-,18-/m0/s1
InChIKeyKUXRTCSIEYVQNR-KKXDTOCCSA-N
XLogP4.35
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.38
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59611254) is methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H](COC(F)F)C[C@H]1c1ncc(-c2ccc(Br)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KUXRTCSIEYVQNR-KKXDTOCCSA-N. The full InChI is InChI=1S/C22H27BrF2N4O4/c1-12(2)18(28-22(31)32-3)20(30)29-10-13(11-33-21(24)25)8-17(29)19-26-9-16(27-19)14-4-6-15(23)7-5-14/h4-7,9,12-13,17-18,21H,8,10-11H2,1-3H3,(H,26,27)(H,28,31)/t13-,17-,18-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 529.38 g/mol, XLogP of 4.35, 8 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,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-(difluoromethoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59611254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).