(3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-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

C40H40N6O6 — CID 135147816

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-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)CN2CC[C@@H](O)C2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C40H40N6O6/c1-23-28(6-4-8-30(23)37-43-33-19-46(20-34(33)51-37)35(48)21-44-12-10-27(47)18-44)29-7-5-9-31(24(29)2)38-42-32-15-25(14-26(16-41)36(32)52-38)17-45-13-11-40(3,22-45)39(49)50/h4-9,14-15,27,47H,10-13,17-22H2,1-3H3,(H,49,50)/t27-,40-/m1/s1
InChIKeyPCRMECFJIZHOAT-KSTXALNGSA-N
MW700.80 g/mol
LogP5.51
Rot. Bonds8

About (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-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 135147816) has the molecular formula C40H40N6O6 and a molecular weight of 700.80 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-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 CID135147816
Molecular FormulaC40H40N6O6
Molecular Weight700.80 g/mol
Exact Mass700.30
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-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)CN2CC[C@@H](O)C2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C40H40N6O6/c1-23-28(6-4-8-30(23)37-43-33-19-46(20-34(33)51-37)35(48)21-44-12-10-27(47)18-44)29-7-5-9-31(24(29)2)38-42-32-15-25(14-26(16-41)36(32)52-38)17-45-13-11-40(3,22-45)39(49)50/h4-9,14-15,27,47H,10-13,17-22H2,1-3H3,(H,49,50)/t27-,40-/m1/s1
InChIKeyPCRMECFJIZHOAT-KSTXALNGSA-N
XLogP5.51
TPSA160.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.80
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-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 135147816) is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-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)CN2CC[C@@H](O)C2)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-[(3R)-3-hydroxypyrrolidin-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 PCRMECFJIZHOAT-KSTXALNGSA-N. The full InChI is InChI=1S/C40H40N6O6/c1-23-28(6-4-8-30(23)37-43-33-19-46(20-34(33)51-37)35(48)21-44-12-10-27(47)18-44)29-7-5-9-31(24(29)2)38-42-32-15-25(14-26(16-41)36(32)52-38)17-45-13-11-40(3,22-45)39(49)50/h4-9,14-15,27,47H,10-13,17-22H2,1-3H3,(H,49,50)/t27-,40-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3R)-3-hydroxypyrrolidin-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-[(3R)-3-hydroxypyrrolidin-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 700.80 g/mol, XLogP of 5.51, 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-[(3R)-3-hydroxypyrrolidin-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 135147816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).