(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid

C25H23F7N4O9 — CID 46905368

IUPAC(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)C(=O)Nc1ccncc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F4N4O7.C2HF3O2/c1-10(2)19(31-23(37)22(36)29-11-3-5-28-6-4-11)21(35)30-14(8-16(33)34)15(32)9-38-20-17(26)12(24)7-13(25)18(20)27;3-2(4,5)1(6)7/h3-7,10,14,19H,8-9H2,1-2H3,(H,30,35)(H,31,37)(H,33,34)(H,28,29,36);(H,6,7)/t14-,19-;/m0./s1
InChIKeyGVVVDCKYRFNEKA-JPJJPTBZSA-N
MW656.46 g/mol
LogP1.96
Rot. Bonds11

About (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid

(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 46905368) has the molecular formula C25H23F7N4O9 and a molecular weight of 656.46 g/mol. Its IUPAC name is (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID46905368
Molecular FormulaC25H23F7N4O9
Molecular Weight656.46 g/mol
Exact Mass656.14
IUPAC Name(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)[C@H](NC(=O)C(=O)Nc1ccncc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F4N4O7.C2HF3O2/c1-10(2)19(31-23(37)22(36)29-11-3-5-28-6-4-11)21(35)30-14(8-16(33)34)15(32)9-38-20-17(26)12(24)7-13(25)18(20)27;3-2(4,5)1(6)7/h3-7,10,14,19H,8-9H2,1-2H3,(H,30,35)(H,31,37)(H,33,34)(H,28,29,36);(H,6,7)/t14-,19-;/m0./s1
InChIKeyGVVVDCKYRFNEKA-JPJJPTBZSA-N
XLogP1.96
TPSA201.09 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.46
LogP ≤ 51.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid (CID 46905368) is (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid is CC(C)[C@H](NC(=O)C(=O)Nc1ccncc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GVVVDCKYRFNEKA-JPJJPTBZSA-N. The full InChI is InChI=1S/C23H22F4N4O7.C2HF3O2/c1-10(2)19(31-23(37)22(36)29-11-3-5-28-6-4-11)21(35)30-14(8-16(33)34)15(32)9-38-20-17(26)12(24)7-13(25)18(20)27;3-2(4,5)1(6)7/h3-7,10,14,19H,8-9H2,1-2H3,(H,30,35)(H,31,37)(H,33,34)(H,28,29,36);(H,6,7)/t14-,19-;/m0./s1.
What are the key properties of (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid?
(3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 656.46 g/mol, XLogP of 1.96, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-3-methyl-2-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]butanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46905368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).