(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)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

C41H42N6O6 — CID 135147867

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)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)CN2CCC(O)CC2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H42N6O6/c1-24-29(6-4-8-31(24)38-44-34-20-47(21-35(34)52-38)36(49)22-45-13-10-28(48)11-14-45)30-7-5-9-32(25(30)2)39-43-33-17-26(16-27(18-42)37(33)53-39)19-46-15-12-41(3,23-46)40(50)51/h4-9,16-17,28,48H,10-15,19-23H2,1-3H3,(H,50,51)/t41-/m1/s1
InChIKeyXDCFFEWSJCKZMV-VQJSHJPSSA-N
MW714.82 g/mol
LogP5.90
Rot. Bonds8

About (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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 135147867) has the molecular formula C41H42N6O6 and a molecular weight of 714.82 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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 CID135147867
Molecular FormulaC41H42N6O6
Molecular Weight714.82 g/mol
Exact Mass714.32
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)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)CN2CCC(O)CC2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C41H42N6O6/c1-24-29(6-4-8-31(24)38-44-34-20-47(21-35(34)52-38)36(49)22-45-13-10-28(48)11-14-45)30-7-5-9-32(25(30)2)39-43-33-17-26(16-27(18-42)37(33)53-39)19-46-15-12-41(3,23-46)40(50)51/h4-9,16-17,28,48H,10-15,19-23H2,1-3H3,(H,50,51)/t41-/m1/s1
InChIKeyXDCFFEWSJCKZMV-VQJSHJPSSA-N
XLogP5.90
TPSA160.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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 135147867) is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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)CN2CCC(O)CC2)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-(4-hydroxypiperidin-1-yl)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 XDCFFEWSJCKZMV-VQJSHJPSSA-N. The full InChI is InChI=1S/C41H42N6O6/c1-24-29(6-4-8-31(24)38-44-34-20-47(21-35(34)52-38)36(49)22-45-13-10-28(48)11-14-45)30-7-5-9-32(25(30)2)39-43-33-17-26(16-27(18-42)37(33)53-39)19-46-15-12-41(3,23-46)40(50)51/h4-9,16-17,28,48H,10-15,19-23H2,1-3H3,(H,50,51)/t41-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)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-(4-hydroxypiperidin-1-yl)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 714.82 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)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 135147867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).