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

C37H37N5O4S — CID 135147761

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[5-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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(C)CO)CC3)c1C
InChIInChI=1S/C37H37N5O4S/c1-21(20-43)42-13-11-31-33(19-42)47-36(40-31)30-9-5-7-28(23(30)3)27-6-4-8-29(22(27)2)35-39-32-15-24(14-26(16-38)34(32)46-35)17-41-12-10-25(18-41)37(44)45/h4-9,14-15,21,25,43H,10-13,17-20H2,1-3H3,(H,44,45)/t21?,25-/m1/s1
InChIKeyYYNHIPHPUWXAFK-UIDYPRJRSA-N
MW647.80 g/mol
LogP6.42
Rot. Bonds8

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

(3R)-1-[[7-cyano-2-[3-[3-[5-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147761) has the molecular formula C37H37N5O4S and a molecular weight of 647.80 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[5-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147761
Molecular FormulaC37H37N5O4S
Molecular Weight647.80 g/mol
Exact Mass647.26
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[5-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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(C)CO)CC3)c1C
InChIInChI=1S/C37H37N5O4S/c1-21(20-43)42-13-11-31-33(19-42)47-36(40-31)30-9-5-7-28(23(30)3)27-6-4-8-29(22(27)2)35-39-32-15-24(14-26(16-38)34(32)46-35)17-41-12-10-25(18-41)37(44)45/h4-9,14-15,21,25,43H,10-13,17-20H2,1-3H3,(H,44,45)/t21?,25-/m1/s1
InChIKeyYYNHIPHPUWXAFK-UIDYPRJRSA-N
XLogP6.42
TPSA126.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[[7-cyano-2-[3-[3-[5-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-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-[3-[3-[5-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147761) is (3R)-1-[[7-cyano-2-[3-[3-[5-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-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(C)CO)CC3)c1C.
What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[3-[5-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YYNHIPHPUWXAFK-UIDYPRJRSA-N. The full InChI is InChI=1S/C37H37N5O4S/c1-21(20-43)42-13-11-31-33(19-42)47-36(40-31)30-9-5-7-28(23(30)3)27-6-4-8-29(22(27)2)35-39-32-15-24(14-26(16-38)34(32)46-35)17-41-12-10-25(18-41)37(44)45/h4-9,14-15,21,25,43H,10-13,17-20H2,1-3H3,(H,44,45)/t21?,25-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[5-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[3-[3-[5-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 647.80 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[3-[3-[5-(1-hydroxypropan-2-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).