(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]pyrrolidine-3-carboxylic acid

C37H36N6O5 — CID 135147961

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]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CN(C)C)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C37H36N6O5/c1-21-26(7-5-9-28(21)35-40-31-18-43(19-32(31)47-35)33(44)20-41(3)4)27-8-6-10-29(22(27)2)36-39-30-14-23(13-25(15-38)34(30)48-36)16-42-12-11-24(17-42)37(45)46/h5-10,13-14,24H,11-12,16-20H2,1-4H3,(H,45,46)/t24-/m1/s1
InChIKeyKNDZBVHFFDKVBD-XMMPIXPASA-N
MW644.73 g/mol
LogP5.62
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]pyrrolidine-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]pyrrolidine-3-carboxylic acid (PubChem CID 135147961) has the molecular formula C37H36N6O5 and a molecular weight of 644.73 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]pyrrolidine-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]pyrrolidine-3-carboxylic acid
PubChem CID135147961
Molecular FormulaC37H36N6O5
Molecular Weight644.73 g/mol
Exact Mass644.27
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]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3c(o2)CN(C(=O)CN(C)C)C3)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C37H36N6O5/c1-21-26(7-5-9-28(21)35-40-31-18-43(19-32(31)47-35)33(44)20-41(3)4)27-8-6-10-29(22(27)2)36-39-30-14-23(13-25(15-38)34(30)48-36)16-42-12-11-24(17-42)37(45)46/h5-10,13-14,24H,11-12,16-20H2,1-4H3,(H,45,46)/t24-/m1/s1
InChIKeyKNDZBVHFFDKVBD-XMMPIXPASA-N
XLogP5.62
TPSA139.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.73
LogP ≤ 55.62
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]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-(dimethylamino)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-(dimethylamino)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 135147961) 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]pyrrolidine-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]pyrrolidine-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]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3c(o2)CN(C(=O)CN(C)C)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-(dimethylamino)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 KNDZBVHFFDKVBD-XMMPIXPASA-N. The full InChI is InChI=1S/C37H36N6O5/c1-21-26(7-5-9-28(21)35-40-31-18-43(19-32(31)47-35)33(44)20-41(3)4)27-8-6-10-29(22(27)2)36-39-30-14-23(13-25(15-38)34(30)48-36)16-42-12-11-24(17-42)37(45)46/h5-10,13-14,24H,11-12,16-20H2,1-4H3,(H,45,46)/t24-/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]pyrrolidine-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]pyrrolidine-3-carboxylic acid has a molecular weight of 644.73 g/mol, XLogP of 5.62, 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]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).