(2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C38H36ClF3N6O7S — CID 67491903

IUPAC(2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H]1C[C@@H](C(=O)O)N(c2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc3c2S(=O)CC3)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H35ClN6O5S.C2HF3O2/c1-48-36(46)43(31-27-8-4-2-6-25(27)26-7-3-5-9-28(26)31)24-20-30(34(44)45)42(21-24)33-32-29(14-19-49(32)47)38-35(39-33)41-17-15-40(16-18-41)23-12-10-22(37)11-13-23;3-2(4,5)1(6)7/h2-13,24,30-31H,14-21H2,1H3,(H,44,45);(H,6,7)/t24-,30+,49?;/m1./s1
InChIKeyNPGPDSDGZFJZSS-QSRXSTLMSA-N
MW813.25 g/mol
LogP5.62
Rot. Bonds6

About (2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67491903) has the molecular formula C38H36ClF3N6O7S and a molecular weight of 813.25 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67491903
Molecular FormulaC38H36ClF3N6O7S
Molecular Weight813.25 g/mol
Exact Mass812.20
IUPAC Name(2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H]1C[C@@H](C(=O)O)N(c2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc3c2S(=O)CC3)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H35ClN6O5S.C2HF3O2/c1-48-36(46)43(31-27-8-4-2-6-25(27)26-7-3-5-9-28(26)31)24-20-30(34(44)45)42(21-24)33-32-29(14-19-49(32)47)38-35(39-33)41-17-15-40(16-18-41)23-12-10-22(37)11-13-23;3-2(4,5)1(6)7/h2-13,24,30-31H,14-21H2,1H3,(H,44,45);(H,6,7)/t24-,30+,49?;/m1./s1
InChIKeyNPGPDSDGZFJZSS-QSRXSTLMSA-N
XLogP5.62
TPSA156.71 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.25
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67491903) is (2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is COC(=O)N(C1c2ccccc2-c2ccccc21)[C@@H]1C[C@@H](C(=O)O)N(c2nc(N3CCN(c4ccc(Cl)cc4)CC3)nc3c2S(=O)CC3)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NPGPDSDGZFJZSS-QSRXSTLMSA-N. The full InChI is InChI=1S/C36H35ClN6O5S.C2HF3O2/c1-48-36(46)43(31-27-8-4-2-6-25(27)26-7-3-5-9-28(26)31)24-20-30(34(44)45)42(21-24)33-32-29(14-19-49(32)47)38-35(39-33)41-17-15-40(16-18-41)23-12-10-22(37)11-13-23;3-2(4,5)1(6)7/h2-13,24,30-31H,14-21H2,1H3,(H,44,45);(H,6,7)/t24-,30+,49?;/m1./s1.
What are the key properties of (2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 813.25 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]-4-[9H-fluoren-9-yl(methoxycarbonyl)amino]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67491903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).