N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide

C41H48F2N6O4 — CID 160508618

IUPACN-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C(C)(C)C
InChIInChI=1S/C41H48F2N6O4/c1-6-27(2)37(50)46-36(41(3,4)5)40(53)49-23-32(45-38(51)29-10-8-7-9-11-29)22-34(49)24-47(21-20-28-12-14-30(42)15-13-28)39(52)35-25-48(26-44-35)33-18-16-31(43)17-19-33/h7-19,25-27,32,34,36H,6,20-24H2,1-5H3,(H,45,51)(H,46,50)/t27-,32+,34+,36-/m1/s1
InChIKeyRHNLMYJRCHFPOK-ZCQZDAAVSA-N
MW726.87 g/mol
LogP5.81
Rot. Bonds13

About N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide

N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide (PubChem CID 160508618) has the molecular formula C41H48F2N6O4 and a molecular weight of 726.87 g/mol. Its IUPAC name is N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
PubChem CID160508618
Molecular FormulaC41H48F2N6O4
Molecular Weight726.87 g/mol
Exact Mass726.37
IUPAC NameN-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C(C)(C)C
InChIInChI=1S/C41H48F2N6O4/c1-6-27(2)37(50)46-36(41(3,4)5)40(53)49-23-32(45-38(51)29-10-8-7-9-11-29)22-34(49)24-47(21-20-28-12-14-30(42)15-13-28)39(52)35-25-48(26-44-35)33-18-16-31(43)17-19-33/h7-19,25-27,32,34,36H,6,20-24H2,1-5H3,(H,45,51)(H,46,50)/t27-,32+,34+,36-/m1/s1
InChIKeyRHNLMYJRCHFPOK-ZCQZDAAVSA-N
XLogP5.81
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
The IUPAC name of N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide (CID 160508618) is N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
The canonical SMILES for N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccccc2)C[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(-c2ccc(F)cc2)cn1)C(C)(C)C.
What is the InChIKey of N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
The InChIKey is RHNLMYJRCHFPOK-ZCQZDAAVSA-N. The full InChI is InChI=1S/C41H48F2N6O4/c1-6-27(2)37(50)46-36(41(3,4)5)40(53)49-23-32(45-38(51)29-10-8-7-9-11-29)22-34(49)24-47(21-20-28-12-14-30(42)15-13-28)39(52)35-25-48(26-44-35)33-18-16-31(43)17-19-33/h7-19,25-27,32,34,36H,6,20-24H2,1-5H3,(H,45,51)(H,46,50)/t27-,32+,34+,36-/m1/s1.
What are the key properties of N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide has a molecular weight of 726.87 g/mol, XLogP of 5.81, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 160508618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).