N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide

C38H49FN6O4 — CID 147928430

IUPACN-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-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)c1cn2c(n1)CCC2)C(C)(C)C
InChIInChI=1S/C38H49FN6O4/c1-6-25(2)34(46)42-33(38(3,4)5)37(49)45-22-29(40-35(47)27-11-8-7-9-12-27)21-30(45)23-44(20-18-26-14-16-28(39)17-15-26)36(48)31-24-43-19-10-13-32(43)41-31/h7-9,11-12,14-17,24-25,29-30,33H,6,10,13,18-23H2,1-5H3,(H,40,47)(H,42,46)/t25-,29+,30+,33-/m1/s1
InChIKeyIJJSCXIWORVLDU-UGXUDPGPSA-N
MW672.85 g/mol
LogP4.63
Rot. Bonds12

About N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide

N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide (PubChem CID 147928430) has the molecular formula C38H49FN6O4 and a molecular weight of 672.85 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]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
PubChem CID147928430
Molecular FormulaC38H49FN6O4
Molecular Weight672.85 g/mol
Exact Mass672.38
IUPAC NameN-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-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)c1cn2c(n1)CCC2)C(C)(C)C
InChIInChI=1S/C38H49FN6O4/c1-6-25(2)34(46)42-33(38(3,4)5)37(49)45-22-29(40-35(47)27-11-8-7-9-12-27)21-30(45)23-44(20-18-26-14-16-28(39)17-15-26)36(48)31-24-43-19-10-13-32(43)41-31/h7-9,11-12,14-17,24-25,29-30,33H,6,10,13,18-23H2,1-5H3,(H,40,47)(H,42,46)/t25-,29+,30+,33-/m1/s1
InChIKeyIJJSCXIWORVLDU-UGXUDPGPSA-N
XLogP4.63
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.85
LogP ≤ 54.63
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]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide with MolForge

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Related Compounds

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CID 132609317
(2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[(2S)-2-[1-(cyclohexylmethyl)-4-phenylimidazol-2-yl]pyrrolidin-1-yl]-3-cyclopentyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide
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(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[(2S)-2-[1-(cyclohexylmethyl)-4-phenylimidazol-2-yl]pyrrolidin-1-yl]-3-cyclopentyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 145964569
(2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[(2S)-2-[1-(cyclohexylmethyl)-4-phenylimidazol-2-yl]pyrrolidin-1-yl]-3-cyclopentyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide
CID 145964589
(2S)-1-[(2S)-2-acetamido-4-methylpentanoyl]-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-3-cyclopentyl-1-[(2S)-2-(1-ethyl-4-phenylimidazol-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 145971421
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1-(4-(3-fluorobenzamido)benzyl)-N-(4-fluorobenzyl)-1H-imidazole-4-carboxamide
CID 49668922
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CID 56703966
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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]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-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]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide (CID 147928430) is N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-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]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-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]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-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)c1cn2c(n1)CCC2)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]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide?
The InChIKey is IJJSCXIWORVLDU-UGXUDPGPSA-N. The full InChI is InChI=1S/C38H49FN6O4/c1-6-25(2)34(46)42-33(38(3,4)5)37(49)45-22-29(40-35(47)27-11-8-7-9-12-27)21-30(45)23-44(20-18-26-14-16-28(39)17-15-26)36(48)31-24-43-19-10-13-32(43)41-31/h7-9,11-12,14-17,24-25,29-30,33H,6,10,13,18-23H2,1-5H3,(H,40,47)(H,42,46)/t25-,29+,30+,33-/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]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide?
N-[[(2S,4S)-4-benzamido-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide has a molecular weight of 672.85 g/mol, XLogP of 4.63, 12 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]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide is sourced from PubChem (CID 147928430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).