3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid

C32H36F3N3O5S — CID 67451540

IUPAC3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC(=O)O[C@@H](C)C(=O)N(CC1CN(C(=O)O)CC1F)CC(C)(C)Cc1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1
InChIInChI=1S/C32H36F3N3O5S/c1-19(43-20(2)39)30(40)38(16-22-15-37(31(41)42)17-26(22)35)18-32(3,4)14-27-28(12-21-8-6-5-7-9-21)44-29(36-27)24-13-23(33)10-11-25(24)34/h5-11,13,19,22,26H,12,14-18H2,1-4H3,(H,41,42)/t19-,22?,26?/m0/s1
InChIKeyOYEMOOSNWIIASX-SFCRKBEJSA-N
MW631.72 g/mol
LogP5.98
Rot. Bonds11

About 3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid

3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 67451540) has the molecular formula C32H36F3N3O5S and a molecular weight of 631.72 g/mol. Its IUPAC name is 3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID67451540
Molecular FormulaC32H36F3N3O5S
Molecular Weight631.72 g/mol
Exact Mass631.23
IUPAC Name3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC(=O)O[C@@H](C)C(=O)N(CC1CN(C(=O)O)CC1F)CC(C)(C)Cc1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1
InChIInChI=1S/C32H36F3N3O5S/c1-19(43-20(2)39)30(40)38(16-22-15-37(31(41)42)17-26(22)35)18-32(3,4)14-27-28(12-21-8-6-5-7-9-21)44-29(36-27)24-13-23(33)10-11-25(24)34/h5-11,13,19,22,26H,12,14-18H2,1-4H3,(H,41,42)/t19-,22?,26?/m0/s1
InChIKeyOYEMOOSNWIIASX-SFCRKBEJSA-N
XLogP5.98
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 67451540) is 3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid is CC(=O)O[C@@H](C)C(=O)N(CC1CN(C(=O)O)CC1F)CC(C)(C)Cc1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1.
What is the InChIKey of 3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is OYEMOOSNWIIASX-SFCRKBEJSA-N. The full InChI is InChI=1S/C32H36F3N3O5S/c1-19(43-20(2)39)30(40)38(16-22-15-37(31(41)42)17-26(22)35)18-32(3,4)14-27-28(12-21-8-6-5-7-9-21)44-29(36-27)24-13-23(33)10-11-25(24)34/h5-11,13,19,22,26H,12,14-18H2,1-4H3,(H,41,42)/t19-,22?,26?/m0/s1.
What are the key properties of 3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid?
3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 631.72 g/mol, XLogP of 5.98, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-acetyloxypropanoyl]-[3-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]amino]methyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67451540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).