2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid

C37H47FN8O6S — CID 138556979

IUPAC2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC1CN(c2ncc(C(=O)O)cn2)CCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C37H47FN8O6S/c1-23-17-43(35-39-15-26(16-40-35)34(49)50)14-13-42(23)19-28-20-46(36(51)52-37(3,4)5)24(2)18-44(28)21-31(47)45-12-6-7-30(45)33-41-29(22-53-33)32(48)25-8-10-27(38)11-9-25/h8-11,15-16,22-24,28,30H,6-7,12-14,17-21H2,1-5H3,(H,49,50)/t23?,24-,28+,30?/m1/s1
InChIKeyAGJCWTNGHMQKEX-ZQZBSYNYSA-N
MW750.90 g/mol
LogP4.19
Rot. Bonds9

About 2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid

2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 138556979) has the molecular formula C37H47FN8O6S and a molecular weight of 750.90 g/mol. Its IUPAC name is 2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID138556979
Molecular FormulaC37H47FN8O6S
Molecular Weight750.90 g/mol
Exact Mass750.33
IUPAC Name2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid
SMILESCC1CN(c2ncc(C(=O)O)cn2)CCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1
InChIInChI=1S/C37H47FN8O6S/c1-23-17-43(35-39-15-26(16-40-35)34(49)50)14-13-42(23)19-28-20-46(36(51)52-37(3,4)5)24(2)18-44(28)21-31(47)45-12-6-7-30(45)33-41-29(22-53-33)32(48)25-8-10-27(38)11-9-25/h8-11,15-16,22-24,28,30H,6-7,12-14,17-21H2,1-5H3,(H,49,50)/t23?,24-,28+,30?/m1/s1
InChIKeyAGJCWTNGHMQKEX-ZQZBSYNYSA-N
XLogP4.19
TPSA152.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-[(2R,5R)-2-[[2-[[2-[4-[2-[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxyethyl]piperazin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone
CID 138556832
tert-butyl (2S)-2-[4-(3-hydroxybenzoyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
CID 156873975
(2S)-N-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
CID 71141527
2-[(2R,5R)-2-[[(2R)-2-[[2-[4-[[6-tert-butylsulfonyl-4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]quinazolin-7-yl]oxymethyl]piperidin-1-yl]pyrimidin-5-yl]oxymethyl]morpholin-4-yl]methyl]-5-methylpiperazin-1-yl]-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethanone
CID 138579243
N-[(1S)-1-cycloheptyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)acetamide
CID 142367993
[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-[6-[1-(methylamino)ethyl]piperidin-2-yl]methanone
CID 67175612
tert-butyl (2R,5S)-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-phenyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 167526797
(2S)-N-[(2S)-1-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 155068142
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl (2R,5S)-4-[2-[(2S)-7-[(4-fluorophenyl)methyl]-2-propan-2-yl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate
CID 167526625
tert-butyl 4-[4-(2-methylsulfanylpyrimidine-5-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 70375482

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid (CID 138556979) is 2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid is CC1CN(c2ncc(C(=O)O)cn2)CCN1C[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is AGJCWTNGHMQKEX-ZQZBSYNYSA-N. The full InChI is InChI=1S/C37H47FN8O6S/c1-23-17-43(35-39-15-26(16-40-35)34(49)50)14-13-42(23)19-28-20-46(36(51)52-37(3,4)5)24(2)18-44(28)21-31(47)45-12-6-7-30(45)33-41-29(22-53-33)32(48)25-8-10-27(38)11-9-25/h8-11,15-16,22-24,28,30H,6-7,12-14,17-21H2,1-5H3,(H,49,50)/t23?,24-,28+,30?/m1/s1.
What are the key properties of 2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid?
2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 750.90 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S,5R)-1-[2-[2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methyl]-3-methylpiperazin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 138556979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).