(2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

C29H35N3O4S2 — CID 130215138

IUPAC(2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCS(=O)CC3)cc2C)c(-c2csc(N3CC[C@@H](C(=O)O)[C@H]3C)n2)c1
InChIInChI=1S/C29H35N3O4S2/c1-19-4-7-27(25(14-19)26-18-37-29(30-26)32-9-8-24(21(32)3)28(33)34)36-17-23-6-5-22(15-20(23)2)16-31-10-12-38(35)13-11-31/h4-7,14-15,18,21,24H,8-13,16-17H2,1-3H3,(H,33,34)/t21-,24-/m1/s1
InChIKeyYSBFXGCTYDHRHO-ZJSXRUAMSA-N
MW553.75 g/mol
LogP4.87
Rot. Bonds8

About (2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid

(2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (PubChem CID 130215138) has the molecular formula C29H35N3O4S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is (2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
PubChem CID130215138
Molecular FormulaC29H35N3O4S2
Molecular Weight553.75 g/mol
Exact Mass553.21
IUPAC Name(2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(OCc2ccc(CN3CCS(=O)CC3)cc2C)c(-c2csc(N3CC[C@@H](C(=O)O)[C@H]3C)n2)c1
InChIInChI=1S/C29H35N3O4S2/c1-19-4-7-27(25(14-19)26-18-37-29(30-26)32-9-8-24(21(32)3)28(33)34)36-17-23-6-5-22(15-20(23)2)16-31-10-12-38(35)13-11-31/h4-7,14-15,18,21,24H,8-13,16-17H2,1-3H3,(H,33,34)/t21-,24-/m1/s1
InChIKeyYSBFXGCTYDHRHO-ZJSXRUAMSA-N
XLogP4.87
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.75
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 130212215
2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-(piperidine-1-carbonyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 78057544
4-methyl-1-[4-[2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 130215163
1-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-2-(trifluoromethyl)piperidine-4-carboxylic acid
CID 71264900
3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 71264854
2-[1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]azetidin-3-yl]acetic acid
CID 71264819
(3R)-1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid
CID 130215389
1-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3,4-dimethylpiperidine-4-carboxylic acid
CID 71264990
(1S)-3-[4-[2-[[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methylphenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-3-azatricyclo[3.1.0.02,6]hexane-1-carboxylic acid
CID 130215420
8-methyl-3-[4-[5-methyl-2-[[2-methyl-4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 78057576
[3-[4-[5-methyl-2-[[2-methyl-4-(morpholin-4-ylmethyl)phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[4.1.0]heptan-6-yl]methanol
CID 130214624
8-[4-[2-[(2,4-dimethylphenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 130215061

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid (CID 130215138) is (2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is Cc1ccc(OCc2ccc(CN3CCS(=O)CC3)cc2C)c(-c2csc(N3CC[C@@H](C(=O)O)[C@H]3C)n2)c1.
What is the InChIKey of (2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is YSBFXGCTYDHRHO-ZJSXRUAMSA-N. The full InChI is InChI=1S/C29H35N3O4S2/c1-19-4-7-27(25(14-19)26-18-37-29(30-26)32-9-8-24(21(32)3)28(33)34)36-17-23-6-5-22(15-20(23)2)16-31-10-12-38(35)13-11-31/h4-7,14-15,18,21,24H,8-13,16-17H2,1-3H3,(H,33,34)/t21-,24-/m1/s1.
What are the key properties of (2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid?
(2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 553.75 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-methyl-1-[4-[5-methyl-2-[[2-methyl-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 130215138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).