(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]pyrrolidine-3-carboxylic acid

C39H38N6O6 — CID 135147978

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]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CN2CC[C@@H](O)C2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C39H38N6O6/c1-22-28(5-3-7-30(22)37-42-33-19-45(20-34(33)50-37)35(47)21-44-12-10-27(46)18-44)29-6-4-8-31(23(29)2)38-41-32-14-24(13-26(15-40)36(32)51-38)16-43-11-9-25(17-43)39(48)49/h3-8,13-14,25,27,46H,9-12,16-21H2,1-2H3,(H,48,49)/t25-,27-/m1/s1
InChIKeyKCQNKLKTEKDXCM-XNMGPUDCSA-N
MW686.77 g/mol
LogP5.12
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]pyrrolidine-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]pyrrolidine-3-carboxylic acid (PubChem CID 135147978) has the molecular formula C39H38N6O6 and a molecular weight of 686.77 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]pyrrolidine-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]pyrrolidine-3-carboxylic acid
PubChem CID135147978
Molecular FormulaC39H38N6O6
Molecular Weight686.77 g/mol
Exact Mass686.29
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]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CN2CC[C@@H](O)C2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C39H38N6O6/c1-22-28(5-3-7-30(22)37-42-33-19-45(20-34(33)50-37)35(47)21-44-12-10-27(46)18-44)29-6-4-8-31(23(29)2)38-41-32-14-24(13-26(15-40)36(32)51-38)16-43-11-9-25(17-43)39(48)49/h3-8,13-14,25,27,46H,9-12,16-21H2,1-2H3,(H,48,49)/t25-,27-/m1/s1
InChIKeyKCQNKLKTEKDXCM-XNMGPUDCSA-N
XLogP5.12
TPSA160.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 55.12
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]pyrrolidine-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]pyrrolidine-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]pyrrolidine-3-carboxylic acid (CID 135147978) 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]pyrrolidine-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]pyrrolidine-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]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3c(o2)CN(C(=O)CN2CC[C@@H](O)C2)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](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]pyrrolidine-3-carboxylic acid?
The InChIKey is KCQNKLKTEKDXCM-XNMGPUDCSA-N. The full InChI is InChI=1S/C39H38N6O6/c1-22-28(5-3-7-30(22)37-42-33-19-45(20-34(33)50-37)35(47)21-44-12-10-27(46)18-44)29-6-4-8-31(23(29)2)38-41-32-14-24(13-26(15-40)36(32)51-38)16-43-11-9-25(17-43)39(48)49/h3-8,13-14,25,27,46H,9-12,16-21H2,1-2H3,(H,48,49)/t25-,27-/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]pyrrolidine-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]pyrrolidine-3-carboxylic acid has a molecular weight of 686.77 g/mol, XLogP of 5.12, 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).