(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid

C34H33Cl2F3N6O8S — CID 69027892

IUPAC(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H32Cl2N6O6S.C2HF3O2/c33-25-17-36-18-26(34)29(25)31(42)37-22-9-7-20(8-10-22)14-27(32(43)44)38-30(41)28-15-23(39-11-2-1-3-12-39)19-40(28)47(45,46)24-6-4-5-21(13-24)16-35;3-2(4,5)1(6)7/h4-10,13,17-18,23,27-28H,1-3,11-12,14-15,19H2,(H,37,42)(H,38,41)(H,43,44);(H,6,7)/t23-,27+,28+;/m1./s1
InChIKeyLUUYQHDRQDNGEY-HETJNALUSA-N
MW813.64 g/mol
LogP4.58
Rot. Bonds10

About (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 69027892) has the molecular formula C34H33Cl2F3N6O8S and a molecular weight of 813.64 g/mol. Its IUPAC name is (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID69027892
Molecular FormulaC34H33Cl2F3N6O8S
Molecular Weight813.64 g/mol
Exact Mass812.14
IUPAC Name(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H32Cl2N6O6S.C2HF3O2/c33-25-17-36-18-26(34)29(25)31(42)37-22-9-7-20(8-10-22)14-27(32(43)44)38-30(41)28-15-23(39-11-2-1-3-12-39)19-40(28)47(45,46)24-6-4-5-21(13-24)16-35;3-2(4,5)1(6)7/h4-10,13,17-18,23,27-28H,1-3,11-12,14-15,19H2,(H,37,42)(H,38,41)(H,43,44);(H,6,7)/t23-,27+,28+;/m1./s1
InChIKeyLUUYQHDRQDNGEY-HETJNALUSA-N
XLogP4.58
TPSA210.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500813.64
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 45485802
2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 169232148
(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-indazol-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 46229908
ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(4-fluoropiperidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 58970830
ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-(3,3-difluoroazetidin-1-yl)pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 58970842
ethyl (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-[2-(trifluoromethyl)pyrrolidin-1-yl]pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 58970827
tert-butyl (2R)-1-[(3R)-1-(3-cyanophenyl)sulfonyl-5-[[3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate
CID 143191504
tert-butyl (2R)-1-[(3R,5S)-1-(3-cyanophenyl)sulfonyl-5-[[(2S)-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]-1-ethoxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-3-yl]pyrrolidine-2-carboxylate
CID 58970841
ethyl (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 11965261
(2S)-2-[[(2S,3aS,7aS)-1-(3,5-dichlorophenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 20758789
ethyl (2S)-2-[[(2S,4S)-4-(cyclobutylamino)-1-(3-methylsulfonylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 11960860
(2S)-2-[[2-(3,5-dichlorophenyl)sulfonyl-1,3-dihydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 70009061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid (CID 69027892) is (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid is N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LUUYQHDRQDNGEY-HETJNALUSA-N. The full InChI is InChI=1S/C32H32Cl2N6O6S.C2HF3O2/c33-25-17-36-18-26(34)29(25)31(42)37-22-9-7-20(8-10-22)14-27(32(43)44)38-30(41)28-15-23(39-11-2-1-3-12-39)19-40(28)47(45,46)24-6-4-5-21(13-24)16-35;3-2(4,5)1(6)7/h4-10,13,17-18,23,27-28H,1-3,11-12,14-15,19H2,(H,37,42)(H,38,41)(H,43,44);(H,6,7)/t23-,27+,28+;/m1./s1.
What are the key properties of (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 813.64 g/mol, XLogP of 4.58, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,4R)-1-(3-cyanophenyl)sulfonyl-4-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69027892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).