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

C39H38N6O5S — CID 135147790

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CN2CC[C@H](O)C2)C3)c1C
InChIInChI=1S/C39H38N6O5S/c1-22-28(5-3-7-30(22)37-41-32-14-24(13-26(15-40)36(32)50-37)16-43-11-9-25(17-43)39(48)49)29-6-4-8-31(23(29)2)38-42-33-19-45(20-34(33)51-38)35(47)21-44-12-10-27(46)18-44/h3-8,13-14,25,27,46H,9-12,16-21H2,1-2H3,(H,48,49)/t25-,27+/m1/s1
InChIKeyHKZLELPWCLOUFZ-VPUSJEBWSA-N
MW702.84 g/mol
LogP5.59
Rot. Bonds8

About (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147790) has the molecular formula C39H38N6O5S and a molecular weight of 702.84 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147790
Molecular FormulaC39H38N6O5S
Molecular Weight702.84 g/mol
Exact Mass702.26
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CN2CC[C@H](O)C2)C3)c1C
InChIInChI=1S/C39H38N6O5S/c1-22-28(5-3-7-30(22)37-41-32-14-24(13-26(15-40)36(32)50-37)16-43-11-9-25(17-43)39(48)49)29-6-4-8-31(23(29)2)38-42-33-19-45(20-34(33)51-38)35(47)21-44-12-10-27(46)18-44/h3-8,13-14,25,27,46H,9-12,16-21H2,1-2H3,(H,48,49)/t25-,27+/m1/s1
InChIKeyHKZLELPWCLOUFZ-VPUSJEBWSA-N
XLogP5.59
TPSA147.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

CID 10076580
CID 10076580
CID 135147862
CID 135147862
CID 135147867
CID 135147867
CID 135146623
CID 135146623
CID 167379905
CID 167379905
CID 135147760
CID 135147760
CID 135147761
CID 135147761
CID 135147765
CID 135147765
CID 135147767
CID 135147767
CID 135147768
CID 135147768
CID 135147772
CID 135147772
CID 135147781
CID 135147781

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147790) is (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(-c2nc3c(s2)CN(C(=O)CN2CC[C@H](O)C2)C3)c1C.
What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[3-[5-[2-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HKZLELPWCLOUFZ-VPUSJEBWSA-N. The full InChI is InChI=1S/C39H38N6O5S/c1-22-28(5-3-7-30(22)37-41-32-14-24(13-26(15-40)36(32)50-37)16-43-11-9-25(17-43)39(48)49)29-6-4-8-31(23(29)2)38-42-33-19-45(20-34(33)51-38)35(47)21-44-12-10-27(46)18-44/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-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-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-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 702.84 g/mol, XLogP of 5.59, 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-[(3S)-3-hydroxypyrrolidin-1-yl]acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).