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

C28H40FN5O4 — CID 147371199

IUPACN-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1nccn1C)[C@@H](C)OC
InChIInChI=1S/C28H40FN5O4/c1-6-19(2)26(35)31-24(20(3)38-5)27(36)34-15-7-8-23(34)18-33(28(37)25-30-14-17-32(25)4)16-13-21-9-11-22(29)12-10-21/h9-12,14,17,19-20,23-24H,6-8,13,15-16,18H2,1-5H3,(H,31,35)/t19-,20-,23+,24+/m1/s1
InChIKeyDJCZZOWSJGOZSL-CHOVIJNXSA-N
MW529.66 g/mol
LogP2.80
Rot. Bonds12

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

N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide (PubChem CID 147371199) has the molecular formula C28H40FN5O4 and a molecular weight of 529.66 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide
PubChem CID147371199
Molecular FormulaC28H40FN5O4
Molecular Weight529.66 g/mol
Exact Mass529.31
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1nccn1C)[C@@H](C)OC
InChIInChI=1S/C28H40FN5O4/c1-6-19(2)26(35)31-24(20(3)38-5)27(36)34-15-7-8-23(34)18-33(28(37)25-30-14-17-32(25)4)16-13-21-9-11-22(29)12-10-21/h9-12,14,17,19-20,23-24H,6-8,13,15-16,18H2,1-5H3,(H,31,35)/t19-,20-,23+,24+/m1/s1
InChIKeyDJCZZOWSJGOZSL-CHOVIJNXSA-N
XLogP2.80
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide (CID 147371199) is N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1nccn1C)[C@@H](C)OC.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide?
The InChIKey is DJCZZOWSJGOZSL-CHOVIJNXSA-N. The full InChI is InChI=1S/C28H40FN5O4/c1-6-19(2)26(35)31-24(20(3)38-5)27(36)34-15-7-8-23(34)18-33(28(37)25-30-14-17-32(25)4)16-13-21-9-11-22(29)12-10-21/h9-12,14,17,19-20,23-24H,6-8,13,15-16,18H2,1-5H3,(H,31,35)/t19-,20-,23+,24+/m1/s1.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide?
N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 2.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-N-[[(2S)-1-[(2S,3R)-3-methoxy-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 147371199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).