(2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

C31H34F3N3O5 — CID 59899599

IUPAC(2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESO=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C31H34F3N3O5/c32-31(33,34)30(41)35-18-10-9-16-25(29(39)40)36-27(38)17-8-3-11-19-42-28-21-24(22-12-4-1-5-13-22)20-26(37-28)23-14-6-2-7-15-23/h1-2,4-7,12-15,20-21,25H,3,8-11,16-19H2,(H,35,41)(H,36,38)(H,39,40)/t25-/m0/s1
InChIKeyMMWXZRHTOCKOLO-VWLOTQADSA-N
MW585.62 g/mol
LogP5.77
Rot. Bonds16

About (2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid

(2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (PubChem CID 59899599) has the molecular formula C31H34F3N3O5 and a molecular weight of 585.62 g/mol. Its IUPAC name is (2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
PubChem CID59899599
Molecular FormulaC31H34F3N3O5
Molecular Weight585.62 g/mol
Exact Mass585.25
IUPAC Name(2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
SMILESO=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C31H34F3N3O5/c32-31(33,34)30(41)35-18-10-9-16-25(29(39)40)36-27(38)17-8-3-11-19-42-28-21-24(22-12-4-1-5-13-22)20-26(37-28)23-14-6-2-7-15-23/h1-2,4-7,12-15,20-21,25H,3,8-11,16-19H2,(H,35,41)(H,36,38)(H,39,40)/t25-/m0/s1
InChIKeyMMWXZRHTOCKOLO-VWLOTQADSA-N
XLogP5.77
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid (CID 59899599) is (2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is O=C(CCCCCOc1cc(-c2ccccc2)cc(-c2ccccc2)n1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
The InChIKey is MMWXZRHTOCKOLO-VWLOTQADSA-N. The full InChI is InChI=1S/C31H34F3N3O5/c32-31(33,34)30(41)35-18-10-9-16-25(29(39)40)36-27(38)17-8-3-11-19-42-28-21-24(22-12-4-1-5-13-22)20-26(37-28)23-14-6-2-7-15-23/h1-2,4-7,12-15,20-21,25H,3,8-11,16-19H2,(H,35,41)(H,36,38)(H,39,40)/t25-/m0/s1.
What are the key properties of (2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid?
(2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid has a molecular weight of 585.62 g/mol, XLogP of 5.77, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-[(4,6-diphenyl-2-pyridinyl)oxy]hexanoylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid is sourced from PubChem (CID 59899599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).