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

C36H33N5O4S — CID 135176414

IUPAC(3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)N1Cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CC[C@@](C)(C(=O)O)C7)cc(C#N)c6o5)c4C)c3C)sc2C1
InChIInChI=1S/C36H33N5O4S/c1-20-25(26-8-6-10-28(21(26)2)34-39-30-17-41(22(3)42)18-31(30)46-34)7-5-9-27(20)33-38-29-14-23(13-24(15-37)32(29)45-33)16-40-12-11-36(4,19-40)35(43)44/h5-10,13-14H,11-12,16-19H2,1-4H3,(H,43,44)/t36-/m1/s1
InChIKeyGLCQMZITJOKDQJ-PSXMRANNSA-N
MW631.76 g/mol
LogP6.93
Rot. Bonds6

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

(3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 135176414) has the molecular formula C36H33N5O4S and a molecular weight of 631.76 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID135176414
Molecular FormulaC36H33N5O4S
Molecular Weight631.76 g/mol
Exact Mass631.23
IUPAC Name(3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC(=O)N1Cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CC[C@@](C)(C(=O)O)C7)cc(C#N)c6o5)c4C)c3C)sc2C1
InChIInChI=1S/C36H33N5O4S/c1-20-25(26-8-6-10-28(21(26)2)34-39-30-17-41(22(3)42)18-31(30)46-34)7-5-9-27(20)33-38-29-14-23(13-24(15-37)32(29)45-33)16-40-12-11-36(4,19-40)35(43)44/h5-10,13-14H,11-12,16-19H2,1-4H3,(H,43,44)/t36-/m1/s1
InChIKeyGLCQMZITJOKDQJ-PSXMRANNSA-N
XLogP6.93
TPSA123.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-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-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 135176414) is (3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is CC(=O)N1Cc2nc(-c3cccc(-c4cccc(-c5nc6cc(CN7CC[C@@](C)(C(=O)O)C7)cc(C#N)c6o5)c4C)c3C)sc2C1.
What is the InChIKey of (3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is GLCQMZITJOKDQJ-PSXMRANNSA-N. The full InChI is InChI=1S/C36H33N5O4S/c1-20-25(26-8-6-10-28(21(26)2)34-39-30-17-41(22(3)42)18-31(30)46-34)7-5-9-27(20)33-38-29-14-23(13-24(15-37)32(29)45-33)16-40-12-11-36(4,19-40)35(43)44/h5-10,13-14H,11-12,16-19H2,1-4H3,(H,43,44)/t36-/m1/s1.
What are the key properties of (3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 631.76 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-[3-[3-(5-acetyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-2-methylphenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135176414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).