(2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

C32H39N3O4S — CID 121366854

IUPAC(2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(-c2csc(N3C[C@@H](C)[C@](C)(C(=O)O)[C@@H]3C)n2)c1OCc1ccc2c(c1C)CCN(C1COC1)C2
InChIInChI=1S/C32H39N3O4S/c1-19-7-6-8-27(28-18-40-31(33-28)35-13-20(2)32(5,22(35)4)30(36)37)29(19)39-15-24-10-9-23-14-34(25-16-38-17-25)12-11-26(23)21(24)3/h6-10,18,20,22,25H,11-17H2,1-5H3,(H,36,37)/t20-,22+,32+/m1/s1
InChIKeyBFKWUASCNCRFQB-HLLZYUAFSA-N
MW561.75 g/mol
LogP5.70
Rot. Bonds7

About (2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

(2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 121366854) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is (2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID121366854
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC Name(2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1cccc(-c2csc(N3C[C@@H](C)[C@](C)(C(=O)O)[C@@H]3C)n2)c1OCc1ccc2c(c1C)CCN(C1COC1)C2
InChIInChI=1S/C32H39N3O4S/c1-19-7-6-8-27(28-18-40-31(33-28)35-13-20(2)32(5,22(35)4)30(36)37)29(19)39-15-24-10-9-23-14-34(25-16-38-17-25)12-11-26(23)21(24)3/h6-10,18,20,22,25H,11-17H2,1-5H3,(H,36,37)/t20-,22+,32+/m1/s1
InChIKeyBFKWUASCNCRFQB-HLLZYUAFSA-N
XLogP5.70
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (CID 121366854) is (2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is Cc1cccc(-c2csc(N3C[C@@H](C)[C@](C)(C(=O)O)[C@@H]3C)n2)c1OCc1ccc2c(c1C)CCN(C1COC1)C2.
What is the InChIKey of (2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is BFKWUASCNCRFQB-HLLZYUAFSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-19-7-6-8-27(28-18-40-31(33-28)35-13-20(2)32(5,22(35)4)30(36)37)29(19)39-15-24-10-9-23-14-34(25-16-38-17-25)12-11-26(23)21(24)3/h6-10,18,20,22,25H,11-17H2,1-5H3,(H,36,37)/t20-,22+,32+/m1/s1.
What are the key properties of (2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
(2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 561.75 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2,3,4-trimethyl-1-[4-[3-methyl-2-[[5-methyl-2-(oxetan-3-yl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 121366854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).