(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid

C53H51Cl2F3N6O7S2 — CID 173053844

IUPAC(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2cc(Cl)ccc2Cl)cs1.CN(CC(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(N3CCCC3)nc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32N4O2S.C21H18Cl2N2O3S.C2HF3O2/c1-33(20-23(18-29(35)36)17-22-9-3-2-4-10-22)30-32-27(21-37-30)26-12-6-5-11-25(26)24-13-14-28(31-19-24)34-15-7-8-16-34;1-25(20(28)14(10-19(26)27)9-13-5-3-2-4-6-13)21-24-18(12-29-21)16-11-15(22)7-8-17(16)23;3-2(4,5)1(6)7/h2-6,9-14,19,21,23H,7-8,15-18,20H2,1H3,(H,35,36);2-8,11-12,14H,9-10H2,1H3,(H,26,27);(H,6,7)/t;14-;/m.1./s1
InChIKeyVQINDWQHOTZCKL-ACDBXBHQSA-N
MW1076.06 g/mol
LogP12.29
Rot. Bonds17

About (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid

(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 173053844) has the molecular formula C53H51Cl2F3N6O7S2 and a molecular weight of 1076.06 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid
PubChem CID173053844
Molecular FormulaC53H51Cl2F3N6O7S2
Molecular Weight1076.06 g/mol
Exact Mass1074.26
IUPAC Name(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2cc(Cl)ccc2Cl)cs1.CN(CC(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(N3CCCC3)nc2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H32N4O2S.C21H18Cl2N2O3S.C2HF3O2/c1-33(20-23(18-29(35)36)17-22-9-3-2-4-10-22)30-32-27(21-37-30)26-12-6-5-11-25(26)24-13-14-28(31-19-24)34-15-7-8-16-34;1-25(20(28)14(10-19(26)27)9-13-5-3-2-4-6-13)21-24-18(12-29-21)16-11-15(22)7-8-17(16)23;3-2(4,5)1(6)7/h2-6,9-14,19,21,23H,7-8,15-18,20H2,1H3,(H,35,36);2-8,11-12,14H,9-10H2,1H3,(H,26,27);(H,6,7)/t;14-;/m.1./s1
InChIKeyVQINDWQHOTZCKL-ACDBXBHQSA-N
XLogP12.29
TPSA177.36 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.06
LogP ≤ 512.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid (CID 173053844) is (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid is CN(C(=O)[C@@H](CC(=O)O)Cc1ccccc1)c1nc(-c2cc(Cl)ccc2Cl)cs1.CN(CC(CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2-c2ccc(N3CCCC3)nc2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VQINDWQHOTZCKL-ACDBXBHQSA-N. The full InChI is InChI=1S/C30H32N4O2S.C21H18Cl2N2O3S.C2HF3O2/c1-33(20-23(18-29(35)36)17-22-9-3-2-4-10-22)30-32-27(21-37-30)26-12-6-5-11-25(26)24-13-14-28(31-19-24)34-15-7-8-16-34;1-25(20(28)14(10-19(26)27)9-13-5-3-2-4-6-13)21-24-18(12-29-21)16-11-15(22)7-8-17(16)23;3-2(4,5)1(6)7/h2-6,9-14,19,21,23H,7-8,15-18,20H2,1H3,(H,35,36);2-8,11-12,14H,9-10H2,1H3,(H,26,27);(H,6,7)/t;14-;/m.1./s1.
What are the key properties of (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid?
(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1076.06 g/mol, XLogP of 12.29, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173053844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).