(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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

C42H45N7O4S — CID 135147772

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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
SMILESCCN1CCN(CC(=O)N2Cc3nc(-c4cccc(-c5cccc(-c6nc7cc(CN8CC[C@@](C)(C(=O)O)C8)cc(C#N)c7o6)c5C)c4C)sc3C2)CC1
InChIInChI=1S/C42H45N7O4S/c1-5-46-14-16-47(17-15-46)24-37(50)49-22-35-36(23-49)54-40(45-35)33-11-7-9-31(27(33)3)30-8-6-10-32(26(30)2)39-44-34-19-28(18-29(20-43)38(34)53-39)21-48-13-12-42(4,25-48)41(51)52/h6-11,18-19H,5,12-17,21-25H2,1-4H3,(H,51,52)/t42-/m1/s1
InChIKeySBUQYEMONSSEKQ-HUESYALOSA-N
MW743.93 g/mol
LogP6.55
Rot. Bonds9

About (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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

(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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 135147772) has the molecular formula C42H45N7O4S and a molecular weight of 743.93 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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 Name(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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 CID135147772
Molecular FormulaC42H45N7O4S
Molecular Weight743.93 g/mol
Exact Mass743.33
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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
SMILESCCN1CCN(CC(=O)N2Cc3nc(-c4cccc(-c5cccc(-c6nc7cc(CN8CC[C@@](C)(C(=O)O)C8)cc(C#N)c7o6)c5C)c4C)sc3C2)CC1
InChIInChI=1S/C42H45N7O4S/c1-5-46-14-16-47(17-15-46)24-37(50)49-22-35-36(23-49)54-40(45-35)33-11-7-9-31(27(33)3)30-8-6-10-32(26(30)2)39-44-34-19-28(18-29(20-43)38(34)53-39)21-48-13-12-42(4,25-48)41(51)52/h6-11,18-19H,5,12-17,21-25H2,1-4H3,(H,51,52)/t42-/m1/s1
InChIKeySBUQYEMONSSEKQ-HUESYALOSA-N
XLogP6.55
TPSA130.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.93
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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

US10308644, Example 217
CID 135147862
US10308644, Example 249
CID 135147867
US10308644, Example 72
CID 135146623
(3R)-1-[[7-cyano-2-[3-[2-cyano-3-[(1,5-dimethyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-1-ium-2-carbonyl)amino]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 167379905
US10308644, Example 231
CID 135147760
US10308644, Example 66
CID 135147761
US10308644, Example 254
CID 135147765
US10308644, Example 65
CID 135147767
US10308644, Example 116
CID 135147768
US10308644, Example 120
CID 135147781
US10308644, Example 112
CID 135147790
US10308644, Example 247
CID 135147816

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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 (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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 135147772) is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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 (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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 (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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 CCN1CCN(CC(=O)N2Cc3nc(-c4cccc(-c5cccc(-c6nc7cc(CN8CC[C@@](C)(C(=O)O)C8)cc(C#N)c7o6)c5C)c4C)sc3C2)CC1.
What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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 SBUQYEMONSSEKQ-HUESYALOSA-N. The full InChI is InChI=1S/C42H45N7O4S/c1-5-46-14-16-47(17-15-46)24-37(50)49-22-35-36(23-49)54-40(45-35)33-11-7-9-31(27(33)3)30-8-6-10-32(26(30)2)39-44-34-19-28(18-29(20-43)38(34)53-39)21-48-13-12-42(4,25-48)41(51)52/h6-11,18-19H,5,12-17,21-25H2,1-4H3,(H,51,52)/t42-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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?
(3R)-1-[[7-cyano-2-[3-[3-[5-[2-(4-ethylpiperazin-1-yl)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 743.93 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 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-(4-ethylpiperazin-1-yl)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 135147772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).