N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide

C45H37F2N7O5 — CID 46878677

IUPACN-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide
SMILESO=C(CNC(=O)c1coc(-c2ccccc2)n1)NCC(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C45H37F2N7O5/c46-34-21-22-37(36(47)23-34)52-43(58)38(51-41(56)26-48-40(55)25-49-42(57)39-28-59-44(53-39)30-13-5-1-6-14-30)24-35-27-54(29-50-35)45(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-23,27-29,38H,24-26H2,(H,48,55)(H,49,57)(H,51,56)(H,52,58)/t38-/m0/s1
InChIKeyACHXFUAHEFJJRT-LHEWISCISA-N
MW793.83 g/mol
LogP5.87
Rot. Bonds15

About N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide

N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide (PubChem CID 46878677) has the molecular formula C45H37F2N7O5 and a molecular weight of 793.83 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide
PubChem CID46878677
Molecular FormulaC45H37F2N7O5
Molecular Weight793.83 g/mol
Exact Mass793.28
IUPAC NameN-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide
SMILESO=C(CNC(=O)c1coc(-c2ccccc2)n1)NCC(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C45H37F2N7O5/c46-34-21-22-37(36(47)23-34)52-43(58)38(51-41(56)26-48-40(55)25-49-42(57)39-28-59-44(53-39)30-13-5-1-6-14-30)24-35-27-54(29-50-35)45(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-23,27-29,38H,24-26H2,(H,48,55)(H,49,57)(H,51,56)(H,52,58)/t38-/m0/s1
InChIKeyACHXFUAHEFJJRT-LHEWISCISA-N
XLogP5.87
TPSA160.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.83
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide (CID 46878677) is N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide is O=C(CNC(=O)c1coc(-c2ccccc2)n1)NCC(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
The InChIKey is ACHXFUAHEFJJRT-LHEWISCISA-N. The full InChI is InChI=1S/C45H37F2N7O5/c46-34-21-22-37(36(47)23-34)52-43(58)38(51-41(56)26-48-40(55)25-49-42(57)39-28-59-44(53-39)30-13-5-1-6-14-30)24-35-27-54(29-50-35)45(31-15-7-2-8-16-31,32-17-9-3-10-18-32)33-19-11-4-12-20-33/h1-23,27-29,38H,24-26H2,(H,48,55)(H,49,57)(H,51,56)(H,52,58)/t38-/m0/s1.
What are the key properties of N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide?
N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide has a molecular weight of 793.83 g/mol, XLogP of 5.87, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[[(2S)-1-(2,4-difluoroanilino)-1-oxo-3-(1-tritylimidazol-4-yl)propan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-2-phenyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46878677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).