1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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

C39H40N6O5S — CID 135148603

IUPAC1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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
SMILESCc1c(-c2nc3cc(CN4CCC(C)(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CN(C)CCO)C3)c1C
InChIInChI=1S/C39H40N6O5S/c1-23-27(28-8-6-10-30(24(28)2)37-42-32-19-45(20-33(32)51-37)34(47)21-43(4)13-14-46)7-5-9-29(23)36-41-31-16-25(15-26(17-40)35(31)50-36)18-44-12-11-39(3,22-44)38(48)49/h5-10,15-16,46H,11-14,18-22H2,1-4H3,(H,48,49)
InChIKeyZQPIFZQZUWIUGH-UHFFFAOYSA-N
MW704.85 g/mol
LogP5.84
Rot. Bonds10

About 1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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

1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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 135148603) has the molecular formula C39H40N6O5S and a molecular weight of 704.85 g/mol. Its IUPAC name is 1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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 Name1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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 CID135148603
Molecular FormulaC39H40N6O5S
Molecular Weight704.85 g/mol
Exact Mass704.28
IUPAC Name1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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
SMILESCc1c(-c2nc3cc(CN4CCC(C)(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CN(C)CCO)C3)c1C
InChIInChI=1S/C39H40N6O5S/c1-23-27(28-8-6-10-30(24(28)2)37-42-32-19-45(20-33(32)51-37)34(47)21-43(4)13-14-46)7-5-9-29(23)36-41-31-16-25(15-26(17-40)35(31)50-36)18-44-12-11-39(3,22-44)38(48)49/h5-10,15-16,46H,11-14,18-22H2,1-4H3,(H,48,49)
InChIKeyZQPIFZQZUWIUGH-UHFFFAOYSA-N
XLogP5.84
TPSA147.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.85
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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 with MolForge

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Related Compounds

(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
(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
(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]-3-methylpyrrolidine-3-carboxylic acid
CID 135148221
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-(2-pyrrolidin-1-ylacetyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135176865
2-[(3S)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-[2-(propan-2-ylamino)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 139338425
2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-(hydroxymethyl)-1,3-benzoxazole-7-carbonitrile
CID 135148187
1-[[7-cyano-2-[3-[3-[5-[2-[ethyl(methyl)amino]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135147956
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 135147785
(3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 135148604
(3R)-1-[[7-cyano-2-[3-[3-[[7-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 135147831
2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135176354
5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile
CID 162516011

Frequently Asked Questions

What is the IUPAC name of 1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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 1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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 135148603) is 1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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 1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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 1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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(CN4CCC(C)(C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CN(C)CCO)C3)c1C.
What is the InChIKey of 1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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 ZQPIFZQZUWIUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N6O5S/c1-23-27(28-8-6-10-30(24(28)2)37-42-32-19-45(20-33(32)51-37)34(47)21-43(4)13-14-46)7-5-9-29(23)36-41-31-16-25(15-26(17-40)35(31)50-36)18-44-12-11-39(3,22-44)38(48)49/h5-10,15-16,46H,11-14,18-22H2,1-4H3,(H,48,49).
What are the key properties of 1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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?
1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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 704.85 g/mol, XLogP of 5.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-cyano-2-[3-[3-[5-[2-[2-hydroxyethyl(methyl)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 135148603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).