1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C40H42N8O2 — CID 70986255

IUPAC1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCC1=C[C@@](N)(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]5)cc4)cc3)[nH]2)N1
InChIInChI=1S/C40H42N8O2/c1-26-22-40(41,46-26)23-37(50)48-20-6-10-35(48)39-43-25-33(45-39)31-17-13-29(14-18-31)28-11-15-30(16-12-28)32-24-42-38(44-32)34-9-5-19-47(34)36(49)21-27-7-3-2-4-8-27/h2-4,7-8,11-18,22,24-25,34-35,46H,5-6,9-10,19-21,23,41H2,1H3,(H,42,44)(H,43,45)/t34-,35-,40-/m0/s1
InChIKeyRHSQYWHBCOZWQJ-BVCQTOFBSA-N
MW666.83 g/mol
LogP6.26
Rot. Bonds9

About 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 70986255) has the molecular formula C40H42N8O2 and a molecular weight of 666.83 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID70986255
Molecular FormulaC40H42N8O2
Molecular Weight666.83 g/mol
Exact Mass666.34
IUPAC Name1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCC1=C[C@@](N)(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]5)cc4)cc3)[nH]2)N1
InChIInChI=1S/C40H42N8O2/c1-26-22-40(41,46-26)23-37(50)48-20-6-10-35(48)39-43-25-33(45-39)31-17-13-29(14-18-31)28-11-15-30(16-12-28)32-24-42-38(44-32)34-9-5-19-47(34)36(49)21-27-7-3-2-4-8-27/h2-4,7-8,11-18,22,24-25,34-35,46H,5-6,9-10,19-21,23,41H2,1H3,(H,42,44)(H,43,45)/t34-,35-,40-/m0/s1
InChIKeyRHSQYWHBCOZWQJ-BVCQTOFBSA-N
XLogP6.26
TPSA136.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.83
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[2-[5-(4-chlorophenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 146132426
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenoxy]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone;sulfane
CID 159985199
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 70986628
tert-butyl 4-methyl-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 70986182
[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl] N-methylcarbamate
CID 91329661
2-pyridin-3-yl-1-[(2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 59166503
(2R)-2-(dimethylamino)-2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-3-(2-phenylacetyl)-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 70877525
methyl-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-methylphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 67146789
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(3-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68605105
[(2S)-4-[2-[5-[4-[4-[2-[1-[(3S)-3-(carboxyamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 69074560
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-cyclopropylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68605223
2-phenyl-1-[2-[5-[2-[2-[1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-[1,3]thiazolo[5,4-f][1,3]benzothiazol-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 123692674

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 70986255) is 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is CC1=C[C@@](N)(CC(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)Cc6ccccc6)[nH]5)cc4)cc3)[nH]2)N1.
What is the InChIKey of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is RHSQYWHBCOZWQJ-BVCQTOFBSA-N. The full InChI is InChI=1S/C40H42N8O2/c1-26-22-40(41,46-26)23-37(50)48-20-6-10-35(48)39-43-25-33(45-39)31-17-13-29(14-18-31)28-11-15-30(16-12-28)32-24-42-38(44-32)34-9-5-19-47(34)36(49)21-27-7-3-2-4-8-27/h2-4,7-8,11-18,22,24-25,34-35,46H,5-6,9-10,19-21,23,41H2,1H3,(H,42,44)(H,43,45)/t34-,35-,40-/m0/s1.
What are the key properties of 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?
1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 666.83 g/mol, XLogP of 6.26, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(2R)-2-amino-4-methyl-1H-azet-2-yl]acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 70986255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).