(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C23H18F7N3O7 — CID 11678691

IUPAC(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H18F7N3O7/c1-9(31-21(38)22(39)32-13-5-3-2-4-10(13)23(28,29)30)20(37)33-14(7-16(35)36)15(34)8-40-19-17(26)11(24)6-12(25)18(19)27/h2-6,9,14H,7-8H2,1H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t9-,14-/m0/s1
InChIKeyUZNQNAUPHNMEHI-XPTSAGLGSA-N
MW581.40 g/mol
LogP2.31
Rot. Bonds10

About (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 11678691) has the molecular formula C23H18F7N3O7 and a molecular weight of 581.40 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID11678691
Molecular FormulaC23H18F7N3O7
Molecular Weight581.40 g/mol
Exact Mass581.10
IUPAC Name(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C23H18F7N3O7/c1-9(31-21(38)22(39)32-13-5-3-2-4-10(13)23(28,29)30)20(37)33-14(7-16(35)36)15(34)8-40-19-17(26)11(24)6-12(25)18(19)27/h2-6,9,14H,7-8H2,1H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t9-,14-/m0/s1
InChIKeyUZNQNAUPHNMEHI-XPTSAGLGSA-N
XLogP2.31
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.40
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 11678691) is (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@H](NC(=O)C(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is UZNQNAUPHNMEHI-XPTSAGLGSA-N. The full InChI is InChI=1S/C23H18F7N3O7/c1-9(31-21(38)22(39)32-13-5-3-2-4-10(13)23(28,29)30)20(37)33-14(7-16(35)36)15(34)8-40-19-17(26)11(24)6-12(25)18(19)27/h2-6,9,14H,7-8H2,1H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t9-,14-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 581.40 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[2-(trifluoromethyl)anilino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 11678691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).