methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C37H39F3N8O7S — CID 129190269

IUPACmethyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1C[C@@H](S(C)=O)C[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C=O)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C37H39F3N8O7S/c1-22-19-46(21-49)12-13-47(22)32-11-9-26(16-41-32)44-35(51)25-8-10-28(31(14-25)55-37(38,39)40)23-4-6-24(7-5-23)29-17-42-34(45-29)30-15-27(56(3)53)20-48(30)33(50)18-43-36(52)54-2/h4-11,14,16-17,21-22,27,30H,12-13,15,18-20H2,1-3H3,(H,42,45)(H,43,52)(H,44,51)/t22-,27+,30+,56?/m1/s1
InChIKeyATIAUVLRJRCPAK-VFGGGGIXSA-N
MW796.83 g/mol
LogP4.33
Rot. Bonds11

About methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 129190269) has the molecular formula C37H39F3N8O7S and a molecular weight of 796.83 g/mol. Its IUPAC name is methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID129190269
Molecular FormulaC37H39F3N8O7S
Molecular Weight796.83 g/mol
Exact Mass796.26
IUPAC Namemethyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1C[C@@H](S(C)=O)C[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C=O)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1
InChIInChI=1S/C37H39F3N8O7S/c1-22-19-46(21-49)12-13-47(22)32-11-9-26(16-41-32)44-35(51)25-8-10-28(31(14-25)55-37(38,39)40)23-4-6-24(7-5-23)29-17-42-34(45-29)30-15-27(56(3)53)20-48(30)33(50)18-43-36(52)54-2/h4-11,14,16-17,21-22,27,30H,12-13,15,18-20H2,1-3H3,(H,42,45)(H,43,52)(H,44,51)/t22-,27+,30+,56?/m1/s1
InChIKeyATIAUVLRJRCPAK-VFGGGGIXSA-N
XLogP4.33
TPSA179.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500796.83
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 129190269) is methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1C[C@@H](S(C)=O)C[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)Nc4ccc(N5CCN(C=O)C[C@H]5C)nc4)cc3OC(F)(F)F)cc2)[nH]1.
What is the InChIKey of methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is ATIAUVLRJRCPAK-VFGGGGIXSA-N. The full InChI is InChI=1S/C37H39F3N8O7S/c1-22-19-46(21-49)12-13-47(22)32-11-9-26(16-41-32)44-35(51)25-8-10-28(31(14-25)55-37(38,39)40)23-4-6-24(7-5-23)29-17-42-34(45-29)30-15-27(56(3)53)20-48(30)33(50)18-43-36(52)54-2/h4-11,14,16-17,21-22,27,30H,12-13,15,18-20H2,1-3H3,(H,42,45)(H,43,52)(H,44,51)/t22-,27+,30+,56?/m1/s1.
What are the key properties of methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 796.83 g/mol, XLogP of 4.33, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(2S,4S)-2-[5-[4-[4-[[6-[(2R)-4-formyl-2-methylpiperazin-1-yl]-3-pyridinyl]carbamoyl]-2-(trifluoromethoxy)phenyl]phenyl]-1H-imidazol-2-yl]-4-methylsulfinylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 129190269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).