(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C34H31N5O3S — CID 135146623

IUPAC(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-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)CNCC3)c1C
InChIInChI=1S/C34H31N5O3S/c1-19-24(25-6-4-8-27(20(25)2)33-38-28-9-11-36-16-30(28)43-33)5-3-7-26(19)32-37-29-14-21(13-23(15-35)31(29)42-32)17-39-12-10-22(18-39)34(40)41/h3-8,13-14,22,36H,9-12,16-18H2,1-2H3,(H,40,41)/t22-/m1/s1
InChIKeyVAMFNCWGOIPHIN-JOCHJYFZSA-N
MW589.72 g/mol
LogP6.33
Rot. Bonds6

About (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135146623) has the molecular formula C34H31N5O3S and a molecular weight of 589.72 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135146623
Molecular FormulaC34H31N5O3S
Molecular Weight589.72 g/mol
Exact Mass589.21
IUPAC Name(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-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)CNCC3)c1C
InChIInChI=1S/C34H31N5O3S/c1-19-24(25-6-4-8-27(20(25)2)33-38-28-9-11-36-16-30(28)43-33)5-3-7-26(19)32-37-29-14-21(13-23(15-35)31(29)42-32)17-39-12-10-22(18-39)34(40)41/h3-8,13-14,22,36H,9-12,16-18H2,1-2H3,(H,40,41)/t22-/m1/s1
InChIKeyVAMFNCWGOIPHIN-JOCHJYFZSA-N
XLogP6.33
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135146623) is (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-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)CNCC3)c1C.
What is the InChIKey of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VAMFNCWGOIPHIN-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H31N5O3S/c1-19-24(25-6-4-8-27(20(25)2)33-38-28-9-11-36-16-30(28)43-33)5-3-7-26(19)32-37-29-14-21(13-23(15-35)31(29)42-32)17-39-12-10-22(18-39)34(40)41/h3-8,13-14,22,36H,9-12,16-18H2,1-2H3,(H,40,41)/t22-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 589.72 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135146623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).