(2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C26H26N2O5S — CID 71293099

IUPAC(2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)N(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C1
InChIInChI=1S/C26H26N2O5S/c1-26(2)13-19(24(30)31)28(15-26)23(29)22-14-27-25(34-22)32-18-9-11-21-17(12-18)8-10-20(33-21)16-6-4-3-5-7-16/h3-7,9,11-12,14,19-20H,8,10,13,15H2,1-2H3,(H,30,31)/t19-,20-/m0/s1
InChIKeyGRCBCWTZEXFKTK-PMACEKPBSA-N
MW478.57 g/mol
LogP5.33
Rot. Bonds5

About (2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71293099) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is (2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID71293099
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name(2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC1(C)C[C@@H](C(=O)O)N(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C1
InChIInChI=1S/C26H26N2O5S/c1-26(2)13-19(24(30)31)28(15-26)23(29)22-14-27-25(34-22)32-18-9-11-21-17(12-18)8-10-20(33-21)16-6-4-3-5-7-16/h3-7,9,11-12,14,19-20H,8,10,13,15H2,1-2H3,(H,30,31)/t19-,20-/m0/s1
InChIKeyGRCBCWTZEXFKTK-PMACEKPBSA-N
XLogP5.33
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 71293099) is (2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is CC1(C)C[C@@H](C(=O)O)N(C(=O)c2cnc(Oc3ccc4c(c3)CC[C@@H](c3ccccc3)O4)s2)C1.
What is the InChIKey of (2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GRCBCWTZEXFKTK-PMACEKPBSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-26(2)13-19(24(30)31)28(15-26)23(29)22-14-27-25(34-22)32-18-9-11-21-17(12-18)8-10-20(33-21)16-6-4-3-5-7-16/h3-7,9,11-12,14,19-20H,8,10,13,15H2,1-2H3,(H,30,31)/t19-,20-/m0/s1.
What are the key properties of (2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 478.57 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-dimethyl-1-[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71293099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).