(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C38H38N6O5 — CID 135148221

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CN(C)C)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C38H38N6O5/c1-22-26(8-6-10-28(22)35-41-31-18-44(19-32(31)48-35)33(45)20-42(4)5)27-9-7-11-29(23(27)2)36-40-30-15-24(14-25(16-39)34(30)49-36)17-43-13-12-38(3,21-43)37(46)47/h6-11,14-15H,12-13,17-21H2,1-5H3,(H,46,47)/t38-/m1/s1
InChIKeyWHBILNZYPRAYBT-KXQOOQHDSA-N
MW658.76 g/mol
LogP6.01
Rot. Bonds8

About (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 135148221) has the molecular formula C38H38N6O5 and a molecular weight of 658.76 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID135148221
Molecular FormulaC38H38N6O5
Molecular Weight658.76 g/mol
Exact Mass658.29
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CN(C)C)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C38H38N6O5/c1-22-26(8-6-10-28(22)35-41-31-18-44(19-32(31)48-35)33(45)20-42(4)5)27-9-7-11-29(23(27)2)36-40-30-15-24(14-25(16-39)34(30)49-36)17-43-13-12-38(3,21-43)37(46)47/h6-11,14-15H,12-13,17-21H2,1-5H3,(H,46,47)/t38-/m1/s1
InChIKeyWHBILNZYPRAYBT-KXQOOQHDSA-N
XLogP6.01
TPSA139.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 135148221) is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(-c2nc3c(o2)CN(C(=O)CN(C)C)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WHBILNZYPRAYBT-KXQOOQHDSA-N. The full InChI is InChI=1S/C38H38N6O5/c1-22-26(8-6-10-28(22)35-41-31-18-44(19-32(31)48-35)33(45)20-42(4)5)27-9-7-11-29(23(27)2)36-40-30-15-24(14-25(16-39)34(30)49-36)17-43-13-12-38(3,21-43)37(46)47/h6-11,14-15H,12-13,17-21H2,1-5H3,(H,46,47)/t38-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 658.76 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(dimethylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135148221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).