(4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid

C25H35F3N4O7S — CID 158445769

IUPAC(4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CS(=O)(=O)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34N4O5S.C2HF3O2/c1-14(2)20(26-21(28)15(3)24-4)23(30)27-13-33(31,32)12-19(27)22(29)25-18-11-7-9-16-8-5-6-10-17(16)18;3-2(4,5)1(6)7/h5-6,8,10,14-15,18-20,24H,7,9,11-13H2,1-4H3,(H,25,29)(H,26,28);(H,6,7)/t15-,18+,19-,20-;/m0./s1
InChIKeyRCDVQDABQHKGFU-KAFRUZEBSA-N
MW592.64 g/mol
LogP1.15
Rot. Bonds7

About (4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid

(4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158445769) has the molecular formula C25H35F3N4O7S and a molecular weight of 592.64 g/mol. Its IUPAC name is (4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID158445769
Molecular FormulaC25H35F3N4O7S
Molecular Weight592.64 g/mol
Exact Mass592.22
IUPAC Name(4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CS(=O)(=O)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34N4O5S.C2HF3O2/c1-14(2)20(26-21(28)15(3)24-4)23(30)27-13-33(31,32)12-19(27)22(29)25-18-11-7-9-16-8-5-6-10-17(16)18;3-2(4,5)1(6)7/h5-6,8,10,14-15,18-20,24H,7,9,11-13H2,1-4H3,(H,25,29)(H,26,28);(H,6,7)/t15-,18+,19-,20-;/m0./s1
InChIKeyRCDVQDABQHKGFU-KAFRUZEBSA-N
XLogP1.15
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4S)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-oxazolidine-4-carboxamide
CID 11502879
1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 11627167
(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(2-methylpropyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 70975380
(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 25241670
(4-fluorophenyl) (3S)-4-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
CID 68798631
5-amino-1-N,3-N-bis[(3S,5S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 58384510
(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxyethoxy]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 70850689
(2S)-1-[(2S,3R)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[2-[(2R,3S)-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-4-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]oxyethoxy]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70670745
(2S,4S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-4-[3-[4-[3-[(3S,5S)-1-[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]oxypropanoyl]piperazin-1-yl]-3-oxopropoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 175006026
(2S,4S)-4-amino-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162099724
(2S)-4-[(3-methoxyphenyl)methyl]-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazine-2-carboxamide
CID 91545636
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-[[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]amino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162329841

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 158445769) is (4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CS(=O)(=O)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RCDVQDABQHKGFU-KAFRUZEBSA-N. The full InChI is InChI=1S/C23H34N4O5S.C2HF3O2/c1-14(2)20(26-21(28)15(3)24-4)23(30)27-13-33(31,32)12-19(27)22(29)25-18-11-7-9-16-8-5-6-10-17(16)18;3-2(4,5)1(6)7/h5-6,8,10,14-15,18-20,24H,7,9,11-13H2,1-4H3,(H,25,29)(H,26,28);(H,6,7)/t15-,18+,19-,20-;/m0./s1.
What are the key properties of (4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid?
(4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 592.64 g/mol, XLogP of 1.15, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1,1-dioxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,3-thiazolidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158445769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).