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

C40H40N6O5S — CID 135147850

About (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 135147850) has the molecular formula C40H40N6O5S and a molecular weight of 716.86 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• PubChem CID: 135147850
• Molecular Formula: C40H40N6O5S
• Molecular Weight: 716.86 g/mol
• Exact Mass: 716.28
• IUPAC Name: (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CNC2CC(O)C2)C3)c1C
• InChI: InChI=1S/C40H40N6O5S/c1-22-28(29-7-5-9-31(23(29)2)38-44-33-19-46(20-34(33)52-38)35(48)17-42-26-14-27(47)15-26)6-4-8-30(22)37-43-32-13-24(12-25(16-41)36(32)51-37)18-45-11-10-40(3,21-45)39(49)50/h4-9,12-13,26-27,42,47H,10-11,14-15,17-21H2,1-3H3,(H,49,50)/t26?,27?,40-/m1/s1
• InChIKey: VDUODFJFGSNRSD-TXMXOFGCSA-N
• XLogP: 6.03
• TPSA: 155.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.86
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 135147850) is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CNC2CC(O)C2)C3)c1C.

What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?

The InChIKey is VDUODFJFGSNRSD-TXMXOFGCSA-N. The full InChI is InChI=1S/C40H40N6O5S/c1-22-28(29-7-5-9-31(23(29)2)38-44-33-19-46(20-34(33)52-38)35(48)17-42-26-14-27(47)15-26)6-4-8-30(22)37-43-32-13-24(12-25(16-41)36(32)51-37)18-45-11-10-40(3,21-45)39(49)50/h4-9,12-13,26-27,42,47H,10-11,14-15,17-21H2,1-3H3,(H,49,50)/t26?,27?,40-/m1/s1.

What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 716.86 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 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-[(3-hydroxycyclobutyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).