pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

C28H34F3N3O8S — CID 67705223

IUPACpyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CCSC)NC(=O)C(Cc1ccccc1)OC[C@@H]1CCCN1C(=O)Oc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O6S.C2HF3O2/c1-33-25(31)22(12-15-36-2)28-24(30)23(16-19-8-4-3-5-9-19)34-18-20-10-7-14-29(20)26(32)35-21-11-6-13-27-17-21;3-2(4,5)1(6)7/h3-6,8-9,11,13,17,20,22-23H,7,10,12,14-16,18H2,1-2H3,(H,28,30);(H,6,7)/t20-,22-,23?;/m0./s1
InChIKeyRFZDHWMKKNKAPS-YCEWXHKZSA-N
MW629.65 g/mol
LogP3.72
Rot. Bonds12

About pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 67705223) has the molecular formula C28H34F3N3O8S and a molecular weight of 629.65 g/mol. Its IUPAC name is pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID67705223
Molecular FormulaC28H34F3N3O8S
Molecular Weight629.65 g/mol
Exact Mass629.20
IUPAC Namepyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@H](CCSC)NC(=O)C(Cc1ccccc1)OC[C@@H]1CCCN1C(=O)Oc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O6S.C2HF3O2/c1-33-25(31)22(12-15-36-2)28-24(30)23(16-19-8-4-3-5-9-19)34-18-20-10-7-14-29(20)26(32)35-21-11-6-13-27-17-21;3-2(4,5)1(6)7/h3-6,8-9,11,13,17,20,22-23H,7,10,12,14-16,18H2,1-2H3,(H,28,30);(H,6,7)/t20-,22-,23?;/m0./s1
InChIKeyRFZDHWMKKNKAPS-YCEWXHKZSA-N
XLogP3.72
TPSA144.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.65
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S)-2-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methoxy]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 67653374
methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate
CID 22875974
methyl (2S)-4-methylsulfanyl-2-[[2-[naphthalen-1-ylmethyl-[[(2S)-1-(piperidine-4-carbonyl)pyrrolidin-2-yl]methyl]amino]acetyl]amino]butanoate;2,2,2-trifluoroacetic acid
CID 67705193
methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-benzylamino]acetyl]amino]-4-methylsulfanylbutanoate
CID 22876009
(2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 22876075
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-2-carboxylic acid;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 159825962
2-[[2-[[(2S)-1-[3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]methyl-[(2-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
CID 67587202
1-[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18296473
methyl (2S)-2-[[2-[[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]methyl-[(3-methoxyphenyl)methyl]amino]acetyl]amino]-4-methylsulfanylbutanoate;hydrochloride
CID 67705278
tert-butyl (2S)-2-[[(2S)-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 155552664
methyl (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylsulfanylbutanoate
CID 26914668
2-[[1-[2-(2-aminopropanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 18238024

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 67705223) is pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@H](CCSC)NC(=O)C(Cc1ccccc1)OC[C@@H]1CCCN1C(=O)Oc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is RFZDHWMKKNKAPS-YCEWXHKZSA-N. The full InChI is InChI=1S/C26H33N3O6S.C2HF3O2/c1-33-25(31)22(12-15-36-2)28-24(30)23(16-19-8-4-3-5-9-19)34-18-20-10-7-14-29(20)26(32)35-21-11-6-13-27-17-21;3-2(4,5)1(6)7/h3-6,8-9,11,13,17,20,22-23H,7,10,12,14-16,18H2,1-2H3,(H,28,30);(H,6,7)/t20-,22-,23?;/m0./s1.
What are the key properties of pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 629.65 g/mol, XLogP of 3.72, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl (2S)-2-[[1-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]oxymethyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67705223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).