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

C40H47F2N7O4 — CID 53374974

IUPACN-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
SMILESCN[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/C40H47F2N7O4/c1-26(43-5)36(50)46-35(40(2,3)4)39(53)49-22-31(45-37(51)28-9-7-6-8-10-28)21-33(49)23-47(20-19-27-11-13-29(41)14-12-27)38(52)34-24-48(25-44-34)32-17-15-30(42)16-18-32/h6-18,24-26,31,33,35,43H,19-23H2,1-5H3,(H,45,51)(H,46,50)/t26-,31-,33-,35+/m0/s1
InChIKeyZSXJCLYJOOVMEK-YNAJBWMYSA-N
MW727.86 g/mol
LogP4.37
Rot. Bonds13

About N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide (PubChem CID 53374974) has the molecular formula C40H47F2N7O4 and a molecular weight of 727.86 g/mol. Its IUPAC name is N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
PubChem CID53374974
Molecular FormulaC40H47F2N7O4
Molecular Weight727.86 g/mol
Exact Mass727.37
IUPAC NameN-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
SMILESCN[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/C40H47F2N7O4/c1-26(43-5)36(50)46-35(40(2,3)4)39(53)49-22-31(45-37(51)28-9-7-6-8-10-28)21-33(49)23-47(20-19-27-11-13-29(41)14-12-27)38(52)34-24-48(25-44-34)32-17-15-30(42)16-18-32/h6-18,24-26,31,33,35,43H,19-23H2,1-5H3,(H,45,51)(H,46,50)/t26-,31-,33-,35+/m0/s1
InChIKeyZSXJCLYJOOVMEK-YNAJBWMYSA-N
XLogP4.37
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.86
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide (CID 53374974) is N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[(2S)-2-(methylamino)propanoyl]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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide is CN[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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide?
The InChIKey is ZSXJCLYJOOVMEK-YNAJBWMYSA-N. The full InChI is InChI=1S/C40H47F2N7O4/c1-26(43-5)36(50)46-35(40(2,3)4)39(53)49-22-31(45-37(51)28-9-7-6-8-10-28)21-33(49)23-47(20-19-27-11-13-29(41)14-12-27)38(52)34-24-48(25-44-34)32-17-15-30(42)16-18-32/h6-18,24-26,31,33,35,43H,19-23H2,1-5H3,(H,45,51)(H,46,50)/t26-,31-,33-,35+/m0/s1.
What are the key properties of N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]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-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide has a molecular weight of 727.86 g/mol, XLogP of 4.37, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 53374974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).